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 3kye_1_A DATA FIRST_RESID 10 DATA SEQUENCE VSDLDWLXSG LVQRVPHTTS AVLLSCDGLV KSVHGLDPDS ADHXAALASG DATA SEQUENCE LYSLGRSAGI RFGDGGDVRQ VVVELDSTLL FVSTAGSGTC LAVLAGREAD DATA SEQUENCE AAVLGYEXAX LVKSVRPYL 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.096 176.094 0.004 0.000 1.182 10 V CA 0.000 62.302 62.300 0.004 0.000 1.235 10 V CB 0.000 31.832 31.823 0.015 0.000 1.184 11 S N 0.217 115.926 115.700 0.016 0.000 2.399 11 S HA -0.217 4.253 4.470 0.000 0.000 0.231 11 S C 1.373 175.999 174.600 0.043 0.000 1.022 11 S CA 2.614 60.840 58.200 0.044 0.000 0.983 11 S CB -0.461 62.769 63.200 0.049 0.000 0.803 11 S HN 0.679 nan 8.310 nan 0.000 0.480 12 D N 1.381 121.760 120.400 -0.036 0.000 2.092 12 D HA -0.071 4.569 4.640 0.000 0.000 0.193 12 D C 1.901 178.066 176.300 -0.224 0.000 0.994 12 D CA 1.190 55.092 54.000 -0.162 0.000 0.828 12 D CB -0.463 40.185 40.800 -0.253 0.000 0.963 12 D HN 0.383 nan 8.370 nan 0.000 0.450 13 L N 0.570 121.675 121.223 -0.197 0.000 2.083 13 L HA -0.162 4.178 4.340 0.000 0.000 0.209 13 L C 1.914 178.760 176.870 -0.040 0.000 1.083 13 L CA 0.963 55.717 54.840 -0.143 0.000 0.752 13 L CB -0.319 41.697 42.059 -0.072 0.000 0.899 13 L HN -0.057 nan 8.230 nan 0.000 0.433 14 D N -0.563 119.842 120.400 0.009 0.000 2.116 14 D HA -0.268 4.372 4.640 0.000 0.000 0.193 14 D C 1.730 178.046 176.300 0.026 0.000 0.998 14 D CA 1.037 55.061 54.000 0.041 0.000 0.836 14 D CB -0.295 40.547 40.800 0.070 0.000 0.951 14 D HN 0.398 nan 8.370 nan 0.000 0.449 15 W N 1.655 122.888 121.300 -0.112 0.000 2.318 15 W HA -0.148 4.512 4.660 0.000 0.000 0.313 15 W C 0.592 177.024 176.519 -0.145 0.000 1.221 15 W CA 0.853 58.120 57.345 -0.129 0.000 1.266 15 W CB -0.435 28.945 29.460 -0.133 0.000 1.150 15 W HN -0.026 nan 8.180 nan 0.000 0.496 19 G N 2.660 111.204 108.800 -0.427 0.000 2.556 19 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 19 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 19 G C 1.373 176.172 174.900 -0.169 0.000 1.156 19 G CA 1.759 46.700 45.100 -0.265 0.000 0.766 19 G HN 0.403 nan 8.290 nan 0.000 0.583 20 L N 0.589 121.729 121.223 -0.139 0.000 2.017 20 L HA -0.008 4.332 4.340 0.000 0.000 0.208 20 L C 2.933 179.753 176.870 -0.084 0.000 1.073 20 L CA 1.611 56.397 54.840 -0.090 0.000 0.745 20 L CB -0.549 41.469 42.059 -0.067 0.000 0.894 20 L HN 0.085 nan 8.230 nan 0.000 0.432 21 V N -0.139 119.718 119.914 -0.095 0.000 2.343 21 V HA -0.330 3.790 4.120 0.000 0.000 0.247 21 V C 2.596 178.644 176.094 -0.077 0.000 1.051 21 V CA 2.149 64.419 62.300 -0.050 0.000 1.036 21 V CB -0.756 31.085 31.823 0.031 0.000 0.654 21 V HN 0.586 nan 8.190 nan 0.000 0.451 22 Q N -0.405 119.315 119.800 -0.135 0.000 2.084 22 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 22 Q C 2.441 178.392 176.000 -0.083 0.000 0.978 22 Q CA 1.401 57.130 55.803 -0.122 0.000 0.844 22 Q CB -0.230 28.407 28.738 -0.168 0.000 0.898 22 Q HN 0.578 nan 8.270 nan 0.000 0.426 23 R N 0.095 120.552 120.500 -0.070 0.000 2.189 23 R HA -0.002 4.338 4.340 0.000 0.000 0.218 23 R C 0.104 176.389 176.300 -0.025 0.000 1.074 23 R CA 0.489 56.567 56.100 -0.036 0.000 0.991 23 R CB 0.393 30.682 30.300 -0.017 0.000 0.883 23 R HN -0.001 nan 8.270 nan 0.000 0.457 24 V N 2.750 122.643 119.914 -0.034 0.000 2.284 24 V HA 0.239 4.359 4.120 0.000 0.000 0.274 24 V C -2.334 173.743 176.094 -0.028 0.000 1.023 24 V CA -2.342 59.946 62.300 -0.020 0.000 0.808 24 V CB 1.168 32.978 31.823 -0.022 0.000 1.035 24 V HN -0.070 nan 8.190 nan 0.000 0.445 25 P HA -0.030 nan 4.420 nan 0.000 0.263 25 P C 0.573 177.834 177.300 -0.065 0.000 1.168 25 P CA 1.022 64.030 63.100 -0.152 0.000 0.759 25 P CB 0.047 31.661 31.700 -0.143 0.000 0.782 26 H N -2.047 117.029 119.070 0.009 0.000 3.636 26 H HA -0.135 4.421 4.556 0.000 0.000 0.179 26 H C 0.437 175.780 175.328 0.026 0.000 0.968 26 H CA 1.349 57.408 56.048 0.018 0.000 1.220 26 H CB -2.293 27.482 29.762 0.023 0.000 1.023 26 H HN 0.555 nan 8.280 nan 0.000 0.366 27 T N -0.496 114.108 114.554 0.083 0.000 2.913 27 T HA 0.395 4.745 4.350 0.000 0.000 0.297 27 T C 1.508 176.242 174.700 0.056 0.000 1.029 27 T CA 0.470 62.611 62.100 0.069 0.000 1.104 27 T CB 2.045 70.934 68.868 0.035 0.000 0.964 27 T HN 0.385 nan 8.240 nan 0.000 0.532 28 T N -1.974 112.616 114.554 0.060 0.000 2.954 28 T HA 0.365 4.715 4.350 0.000 0.000 0.252 28 T C 0.654 175.371 174.700 0.029 0.000 0.983 28 T CA 0.268 62.392 62.100 0.040 0.000 0.941 28 T CB -0.076 68.812 68.868 0.034 0.000 1.141 28 T HN 1.132 nan 8.240 nan 0.000 0.500 29 S N -0.044 115.683 115.700 0.046 0.000 2.567 29 S HA 0.784 5.254 4.470 0.000 0.000 0.270 29 S C -1.713 172.921 174.600 0.058 0.000 1.152 29 S CA -0.597 57.625 58.200 0.037 0.000 0.835 29 S CB 1.457 64.658 63.200 0.002 0.000 1.115 29 S HN 1.087 nan 8.310 nan 0.000 0.459 30 A N 1.157 124.014 122.820 0.061 0.000 2.402 30 A HA 0.749 5.069 4.320 0.000 0.000 0.291 30 A C -1.241 176.370 177.584 0.044 0.000 1.051 30 A CA -0.680 51.388 52.037 0.052 0.000 0.716 30 A CB 1.452 20.477 19.000 0.043 0.000 1.223 30 A HN 1.236 nan 8.150 nan 0.000 0.425 31 V N 2.817 122.752 119.914 0.035 0.000 2.555 31 V HA 0.520 4.640 4.120 0.000 0.000 0.302 31 V C -0.657 175.447 176.094 0.016 0.000 1.038 31 V CA -0.621 61.694 62.300 0.025 0.000 0.887 31 V CB 1.649 33.487 31.823 0.024 0.000 0.991 31 V HN 0.834 nan 8.190 nan 0.000 0.434 32 L N 6.577 127.805 121.223 0.009 0.000 2.282 32 L HA 0.739 5.079 4.340 0.000 0.000 0.288 32 L C -0.574 176.291 176.870 -0.008 0.000 1.033 32 L CA 0.135 54.974 54.840 -0.002 0.000 0.807 32 L CB 1.108 43.166 42.059 -0.001 0.000 1.209 32 L HN 0.668 nan 8.230 nan 0.000 0.423 33 L N 2.215 123.425 121.223 -0.022 0.000 2.371 33 L HA 0.835 5.175 4.340 0.000 0.000 0.262 33 L C 0.058 176.898 176.870 -0.050 0.000 1.006 33 L CA -0.774 54.050 54.840 -0.027 0.000 0.818 33 L CB 1.832 43.880 42.059 -0.019 0.000 1.354 33 L HN 0.605 nan 8.230 nan 0.000 0.415 34 S N -0.116 115.561 115.700 -0.039 0.000 2.579 34 S HA 0.122 4.592 4.470 0.000 0.000 0.275 34 S C 1.045 175.603 174.600 -0.069 0.000 1.345 34 S CA -0.366 57.804 58.200 -0.050 0.000 1.031 34 S CB 1.086 64.271 63.200 -0.026 0.000 0.892 34 S HN 0.824 nan 8.310 nan 0.000 0.529 35 C N 1.533 120.771 119.300 -0.104 0.000 2.419 35 C HA -0.050 4.410 4.460 0.000 0.000 0.281 35 C C 2.041 177.039 174.990 0.012 0.000 1.336 35 C CA 0.747 59.698 59.018 -0.111 0.000 1.770 35 C CB -1.451 26.200 27.740 -0.148 0.000 1.929 35 C HN 0.984 nan 8.230 nan 0.000 0.509 36 D N 0.205 120.610 120.400 0.009 0.000 2.323 36 D HA 0.141 4.781 4.640 0.000 0.000 0.239 36 D C 1.249 177.558 176.300 0.016 0.000 1.129 36 D CA 0.934 54.948 54.000 0.024 0.000 0.865 36 D CB -0.368 40.443 40.800 0.018 0.000 0.913 36 D HN 0.541 nan 8.370 nan 0.000 0.517 37 G N 0.720 109.526 108.800 0.010 0.000 2.149 37 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 37 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 37 G C -0.036 174.862 174.900 -0.003 0.000 1.018 37 G CA -0.044 45.062 45.100 0.009 0.000 0.728 37 G HN 0.403 nan 8.290 nan 0.000 0.508 38 L N 0.366 121.584 121.223 -0.008 0.000 2.317 38 L HA 0.553 4.893 4.340 0.000 0.000 0.281 38 L C 0.986 177.850 176.870 -0.011 0.000 1.024 38 L CA -1.367 53.467 54.840 -0.012 0.000 0.810 38 L CB 1.874 43.927 42.059 -0.010 0.000 1.240 38 L HN -0.075 nan 8.230 nan 0.000 0.427 39 V N 3.649 123.556 119.914 -0.012 0.000 2.540 39 V HA -0.028 4.092 4.120 0.000 0.000 0.297 39 V C 0.952 177.043 176.094 -0.005 0.000 1.024 39 V CA 0.439 62.734 62.300 -0.008 0.000 1.105 39 V CB 0.692 32.510 31.823 -0.008 0.000 0.938 39 V HN 0.800 nan 8.190 nan 0.000 0.482 40 K N 2.565 122.963 120.400 -0.003 0.000 2.350 40 K HA 0.221 4.541 4.320 0.000 0.000 0.196 40 K C 0.433 177.036 176.600 0.004 0.000 1.084 40 K CA 0.702 56.990 56.287 0.001 0.000 0.967 40 K CB 0.705 33.205 32.500 0.000 0.000 0.950 40 K HN 0.795 nan 8.250 nan 0.000 0.512 41 S N -0.528 115.175 115.700 0.005 0.000 2.578 41 S HA 0.489 4.959 4.470 0.000 0.000 0.272 41 S C -1.562 173.048 174.600 0.016 0.000 1.145 41 S CA -0.937 57.269 58.200 0.010 0.000 0.835 41 S CB 1.952 65.155 63.200 0.005 0.000 1.104 41 S HN -0.078 nan 8.310 nan 0.000 0.458 42 V N 1.464 121.394 119.914 0.026 0.000 2.932 42 V HA 0.772 4.892 4.120 0.000 0.000 0.307 42 V C -1.981 174.154 176.094 0.069 0.000 1.147 42 V CA -0.365 61.954 62.300 0.033 0.000 0.951 42 V CB 2.135 33.963 31.823 0.009 0.000 1.031 42 V HN 1.340 nan 8.190 nan 0.000 0.426 43 H N 4.060 123.112 119.070 -0.030 0.000 2.529 43 H HA 0.709 5.265 4.556 0.000 0.000 0.348 43 H C 0.615 175.924 175.328 -0.032 0.000 1.079 43 H CA 0.745 56.767 56.048 -0.043 0.000 1.198 43 H CB 1.942 31.660 29.762 -0.073 0.000 1.521 43 H HN 1.507 nan 8.280 nan 0.000 0.514 44 G N 3.555 111.949 108.800 -0.677 0.000 2.175 44 G HA2 -0.204 3.757 3.960 0.000 0.000 0.244 44 G HA3 -0.204 3.757 3.960 0.000 0.000 0.244 44 G C -0.529 174.253 174.900 -0.197 0.000 0.982 44 G CA 0.189 45.006 45.100 -0.471 0.000 0.641 44 G HN 0.603 nan 8.290 nan 0.000 0.527 45 L N 2.050 123.192 121.223 -0.135 0.000 2.365 45 L HA 0.421 4.761 4.340 0.000 0.000 0.273 45 L C 0.324 177.161 176.870 -0.055 0.000 1.000 45 L CA -1.206 53.595 54.840 -0.066 0.000 0.819 45 L CB 1.523 43.568 42.059 -0.024 0.000 1.284 45 L HN 0.364 nan 8.230 nan 0.000 0.418 46 D N 2.080 122.459 120.400 -0.035 0.000 2.390 46 D HA -0.004 4.636 4.640 0.000 0.000 0.236 46 D C -2.147 174.149 176.300 -0.007 0.000 1.189 46 D CA -1.133 52.855 54.000 -0.021 0.000 0.887 46 D CB 0.898 41.693 40.800 -0.009 0.000 1.198 46 D HN 0.228 nan 8.370 nan 0.000 0.444 47 P HA -0.105 nan 4.420 nan 0.000 0.218 47 P C 0.489 177.785 177.300 -0.006 0.000 1.149 47 P CA 1.225 64.320 63.100 -0.007 0.000 0.817 47 P CB 0.146 31.841 31.700 -0.008 0.000 0.785 48 D N -1.012 119.393 120.400 0.008 0.000 2.097 48 D HA -0.108 4.532 4.640 0.000 0.000 0.197 48 D C 1.976 178.325 176.300 0.082 0.000 0.984 48 D CA 1.327 55.339 54.000 0.019 0.000 0.826 48 D CB -0.631 40.203 40.800 0.055 0.000 0.973 48 D HN 0.026 nan 8.370 nan 0.000 0.460 49 S N 0.286 116.052 115.700 0.110 0.000 2.399 49 S HA -0.149 4.321 4.470 0.000 0.000 0.231 49 S C 2.083 176.743 174.600 0.099 0.000 1.022 49 S CA 0.932 59.217 58.200 0.142 0.000 0.983 49 S CB -0.319 62.922 63.200 0.067 0.000 0.803 49 S HN 0.359 nan 8.310 nan 0.000 0.480 50 A N 2.039 124.883 122.820 0.041 0.000 1.930 50 A HA -0.138 4.183 4.320 0.000 0.000 0.217 50 A C 1.791 179.381 177.584 0.009 0.000 1.175 50 A CA 1.519 53.569 52.037 0.022 0.000 0.627 50 A CB -0.543 18.459 19.000 0.003 0.000 0.815 50 A HN 0.330 nan 8.150 nan 0.000 0.443 51 D N -0.608 119.773 120.400 -0.033 0.000 2.178 51 D HA -0.058 4.582 4.640 0.000 0.000 0.202 51 D C 0.781 177.021 176.300 -0.100 0.000 0.974 51 D CA 0.648 54.594 54.000 -0.090 0.000 0.841 51 D CB -0.383 40.320 40.800 -0.162 0.000 0.953 51 D HN 0.495 nan 8.370 nan 0.000 0.478 55 A N 0.671 123.511 122.820 0.033 0.000 1.855 55 A HA 0.116 4.436 4.320 0.000 0.000 0.215 55 A C 2.015 179.635 177.584 0.060 0.000 1.191 55 A CA 1.713 53.776 52.037 0.043 0.000 0.613 55 A CB -0.814 18.212 19.000 0.044 0.000 0.829 55 A HN 0.593 nan 8.150 nan 0.000 0.442 56 L N -0.734 120.532 121.223 0.072 0.000 2.017 56 L HA -0.186 4.154 4.340 0.000 0.000 0.208 56 L C 3.103 180.011 176.870 0.063 0.000 1.073 56 L CA 1.137 56.015 54.840 0.064 0.000 0.745 56 L CB -0.671 41.423 42.059 0.059 0.000 0.894 56 L HN 0.439 nan 8.230 nan 0.000 0.432 57 A N 0.398 123.257 122.820 0.064 0.000 1.933 57 A HA -0.210 4.110 4.320 0.000 0.000 0.218 57 A C 2.514 180.161 177.584 0.105 0.000 1.175 57 A CA 2.028 54.110 52.037 0.075 0.000 0.628 57 A CB -0.680 18.357 19.000 0.062 0.000 0.814 57 A HN 0.536 nan 8.150 nan 0.000 0.444 58 S N -0.604 115.151 115.700 0.092 0.000 2.453 58 S HA 0.069 4.540 4.470 0.000 0.000 0.231 58 S C 1.919 176.609 174.600 0.150 0.000 1.005 58 S CA 1.077 59.356 58.200 0.131 0.000 0.949 58 S CB -0.818 62.432 63.200 0.083 0.000 0.774 58 S HN 0.631 nan 8.310 nan 0.000 0.510 59 G N 2.224 111.083 108.800 0.098 0.000 2.404 59 G HA2 0.010 3.970 3.960 0.000 0.000 0.215 59 G HA3 0.010 3.970 3.960 0.000 0.000 0.215 59 G C 1.409 176.350 174.900 0.067 0.000 1.174 59 G CA 0.747 45.891 45.100 0.072 0.000 0.780 59 G HN 0.491 nan 8.290 nan 0.000 0.537 60 L N -0.819 120.449 121.223 0.076 0.000 2.012 60 L HA -0.109 4.231 4.340 0.000 0.000 0.210 60 L C 2.600 179.515 176.870 0.074 0.000 1.073 60 L CA 1.521 56.398 54.840 0.062 0.000 0.748 60 L CB -0.577 41.520 42.059 0.063 0.000 0.891 60 L HN 0.323 nan 8.230 nan 0.000 0.431 61 Y N 0.152 120.465 120.300 0.023 0.000 2.145 61 Y HA -0.321 4.230 4.550 0.000 0.000 0.286 61 Y C 2.975 178.889 175.900 0.024 0.000 1.145 61 Y CA 1.795 59.910 58.100 0.025 0.000 1.148 61 Y CB -0.396 38.080 38.460 0.026 0.000 0.981 61 Y HN 0.127 nan 8.280 nan 0.000 0.507 62 S N -0.121 115.553 115.700 -0.044 0.000 2.370 62 S HA -0.188 4.282 4.470 0.000 0.000 0.226 62 S C 1.976 176.490 174.600 -0.144 0.000 1.033 62 S CA 1.739 59.868 58.200 -0.118 0.000 1.011 62 S CB -0.618 62.600 63.200 0.031 0.000 0.852 62 S HN 0.537 nan 8.310 nan 0.000 0.457 63 L N 0.749 121.925 121.223 -0.078 0.000 2.072 63 L HA 0.107 4.447 4.340 0.000 0.000 0.205 63 L C 2.922 179.748 176.870 -0.074 0.000 1.079 63 L CA 1.085 55.894 54.840 -0.053 0.000 0.752 63 L CB -1.014 41.036 42.059 -0.015 0.000 0.906 63 L HN 0.468 nan 8.230 nan 0.000 0.436 64 G N -0.348 108.389 108.800 -0.105 0.000 2.442 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 64 G C 1.763 176.567 174.900 -0.161 0.000 1.141 64 G CA 0.645 45.685 45.100 -0.100 0.000 0.763 64 G HN 0.229 nan 8.290 nan 0.000 0.554 65 R N 0.223 120.522 120.500 -0.335 0.000 2.066 65 R HA -0.050 4.290 4.340 0.000 0.000 0.232 65 R C 2.854 179.059 176.300 -0.158 0.000 1.131 65 R CA 1.536 57.441 56.100 -0.325 0.000 0.955 65 R CB -0.336 29.647 30.300 -0.528 0.000 0.851 65 R HN 0.329 nan 8.270 nan 0.000 0.432 66 S N 0.491 116.114 115.700 -0.128 0.000 2.365 66 S HA -0.227 4.243 4.470 0.000 0.000 0.225 66 S C 1.976 176.543 174.600 -0.055 0.000 1.039 66 S CA 1.428 59.581 58.200 -0.080 0.000 1.033 66 S CB -0.332 62.837 63.200 -0.053 0.000 0.887 66 S HN 0.577 nan 8.310 nan 0.000 0.447 67 A N 1.401 124.229 122.820 0.012 0.000 1.908 67 A HA 0.014 4.334 4.320 0.000 0.000 0.218 67 A C 2.353 180.004 177.584 0.112 0.000 1.181 67 A CA 1.890 54.023 52.037 0.159 0.000 0.627 67 A CB -1.507 17.603 19.000 0.183 0.000 0.818 67 A HN 0.535 nan 8.150 nan 0.000 0.445 68 G N 0.058 108.875 108.800 0.027 0.000 2.446 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 68 G C 1.528 176.415 174.900 -0.022 0.000 1.168 68 G CA 1.156 46.267 45.100 0.018 0.000 0.771 68 G HN 0.483 nan 8.290 nan 0.000 0.551 69 I N -0.130 120.401 120.570 -0.065 0.000 2.264 69 I HA -0.165 4.005 4.170 0.000 0.000 0.248 69 I C 3.028 179.050 176.117 -0.158 0.000 1.111 69 I CA 0.993 62.239 61.300 -0.090 0.000 1.382 69 I CB -0.108 37.838 38.000 -0.090 0.000 1.060 69 I HN 0.058 nan 8.210 nan 0.000 0.418 70 R N -0.216 120.113 120.500 -0.286 0.000 2.090 70 R HA 0.028 4.369 4.340 0.000 0.000 0.219 70 R C 1.822 177.755 176.300 -0.612 0.000 1.100 70 R CA 1.247 57.002 56.100 -0.575 0.000 0.991 70 R CB -0.049 29.651 30.300 -0.999 0.000 0.893 70 R HN 0.312 nan 8.270 nan 0.000 0.443 71 F N -0.805 119.136 119.950 -0.015 0.000 2.727 71 F HA 0.320 4.847 4.527 0.000 0.000 0.302 71 F C 1.527 177.322 175.800 -0.008 0.000 1.107 71 F CA -0.299 57.694 58.000 -0.011 0.000 1.277 71 F CB -0.423 38.570 39.000 -0.012 0.000 1.079 71 F HN -0.081 nan 8.300 nan 0.000 0.594 72 G N 0.421 109.290 108.800 0.114 0.000 2.621 72 G HA2 0.343 4.303 3.960 0.000 0.000 0.271 72 G HA3 0.343 4.303 3.960 0.000 0.000 0.271 72 G C -0.753 174.171 174.900 0.039 0.000 1.236 72 G CA -0.217 44.925 45.100 0.071 0.000 0.958 72 G HN 0.242 nan 8.290 nan 0.000 0.512 73 D N -2.472 117.947 120.400 0.033 0.000 2.938 73 D HA 0.451 5.091 4.640 0.000 0.000 0.369 73 D C 0.873 177.183 176.300 0.017 0.000 1.301 73 D CA 0.195 54.208 54.000 0.021 0.000 0.805 73 D CB 0.425 41.239 40.800 0.024 0.000 1.161 73 D HN 0.951 nan 8.370 nan 0.000 0.474 74 G N -0.618 108.190 108.800 0.014 0.000 3.131 74 G HA2 -0.045 3.915 3.960 0.000 0.000 0.198 74 G HA3 -0.045 3.915 3.960 0.000 0.000 0.198 74 G C 0.721 175.632 174.900 0.019 0.000 1.435 74 G CA -0.206 44.902 45.100 0.013 0.000 1.016 74 G HN 0.763 nan 8.290 nan 0.000 0.499 75 G N 0.589 109.404 108.800 0.025 0.000 2.636 75 G HA2 0.438 4.398 3.960 0.000 0.000 0.246 75 G HA3 0.438 4.398 3.960 0.000 0.000 0.246 75 G C -0.385 174.537 174.900 0.037 0.000 1.216 75 G CA 0.862 45.982 45.100 0.032 0.000 0.854 75 G HN 0.439 nan 8.290 nan 0.000 0.572 76 D N -1.174 119.256 120.400 0.051 0.000 2.387 76 D HA 0.211 4.851 4.640 0.000 0.000 0.251 76 D C 0.656 176.994 176.300 0.064 0.000 1.141 76 D CA -0.523 53.515 54.000 0.063 0.000 0.987 76 D CB 1.633 42.499 40.800 0.110 0.000 1.116 76 D HN 0.189 nan 8.370 nan 0.000 0.491 77 V N 2.698 122.641 119.914 0.049 0.000 2.694 77 V HA 0.000 4.120 4.120 0.000 0.000 0.306 77 V C 1.200 177.361 176.094 0.110 0.000 1.054 77 V CA 0.736 63.068 62.300 0.053 0.000 1.161 77 V CB 0.429 32.246 31.823 -0.010 0.000 0.916 77 V HN 0.587 nan 8.190 nan 0.000 0.490 78 R N 3.400 123.955 120.500 0.092 0.000 2.146 78 R HA 0.270 4.610 4.340 0.000 0.000 0.206 78 R C 0.558 176.927 176.300 0.114 0.000 1.049 78 R CA 0.372 56.531 56.100 0.097 0.000 1.029 78 R CB 0.310 30.655 30.300 0.075 0.000 0.949 78 R HN 0.825 nan 8.270 nan 0.000 0.471 79 Q N 0.083 119.950 119.800 0.112 0.000 2.479 79 Q HA 0.315 4.655 4.340 0.000 0.000 0.276 79 Q C -2.049 174.010 176.000 0.098 0.000 0.989 79 Q CA -0.509 55.370 55.803 0.127 0.000 0.864 79 Q CB 2.597 31.420 28.738 0.143 0.000 1.444 79 Q HN -0.069 nan 8.270 nan 0.000 0.388 80 V N 2.527 122.498 119.914 0.095 0.000 2.487 80 V HA 0.584 4.704 4.120 0.000 0.000 0.298 80 V C -0.668 175.416 176.094 -0.016 0.000 1.028 80 V CA -0.690 61.633 62.300 0.038 0.000 0.860 80 V CB 1.739 33.587 31.823 0.041 0.000 0.991 80 V HN 0.583 nan 8.190 nan 0.000 0.427 81 V N 5.196 125.055 119.914 -0.093 0.000 2.448 81 V HA 0.503 4.623 4.120 0.000 0.000 0.295 81 V C -0.234 175.729 176.094 -0.217 0.000 1.025 81 V CA -0.651 61.485 62.300 -0.273 0.000 0.859 81 V CB 1.990 33.594 31.823 -0.365 0.000 0.988 81 V HN 0.614 nan 8.190 nan 0.000 0.431 82 V N 4.069 123.841 119.914 -0.236 0.000 2.370 82 V HA 0.398 4.518 4.120 0.000 0.000 0.283 82 V C 0.110 176.095 176.094 -0.182 0.000 1.023 82 V CA -0.504 61.703 62.300 -0.154 0.000 0.857 82 V CB 1.541 33.307 31.823 -0.094 0.000 0.985 82 V HN 0.937 nan 8.190 nan 0.000 0.443 83 E N 5.184 125.301 120.200 -0.138 0.000 2.109 83 E HA 0.543 4.893 4.350 0.000 0.000 0.278 83 E C -1.134 175.425 176.600 -0.069 0.000 0.954 83 E CA -0.415 55.917 56.400 -0.113 0.000 0.779 83 E CB 1.085 30.727 29.700 -0.096 0.000 1.093 83 E HN 0.593 nan 8.360 nan 0.000 0.401 84 L N 2.982 124.172 121.223 -0.055 0.000 2.397 84 L HA 0.270 4.610 4.340 0.000 0.000 0.266 84 L C 1.322 178.176 176.870 -0.027 0.000 1.040 84 L CA -0.998 53.821 54.840 -0.036 0.000 0.800 84 L CB 0.556 42.598 42.059 -0.029 0.000 1.324 84 L HN 0.500 nan 8.230 nan 0.000 0.469 85 D N 0.068 120.455 120.400 -0.021 0.000 2.126 85 D HA -0.165 4.475 4.640 0.000 0.000 0.190 85 D C 1.514 177.806 176.300 -0.014 0.000 1.001 85 D CA 2.211 56.201 54.000 -0.016 0.000 0.841 85 D CB 0.004 40.796 40.800 -0.014 0.000 0.949 85 D HN 0.595 nan 8.370 nan 0.000 0.446 86 S N -1.816 113.878 115.700 -0.010 0.000 2.701 86 S HA 0.232 4.702 4.470 0.000 0.000 0.242 86 S C 0.505 175.106 174.600 0.002 0.000 1.025 86 S CA -0.268 57.928 58.200 -0.006 0.000 1.016 86 S CB 0.675 63.873 63.200 -0.003 0.000 0.977 86 S HN 0.256 nan 8.310 nan 0.000 0.546 87 T N -0.261 114.294 114.554 0.002 0.000 2.787 87 T HA 0.780 5.130 4.350 0.000 0.000 0.297 87 T C -1.379 173.322 174.700 0.002 0.000 1.221 87 T CA -0.952 61.159 62.100 0.018 0.000 1.006 87 T CB 1.256 70.138 68.868 0.023 0.000 1.328 87 T HN 0.137 nan 8.240 nan 0.000 0.509 88 L N 0.839 122.078 121.223 0.027 0.000 2.401 88 L HA 0.758 5.098 4.340 0.000 0.000 0.266 88 L C -1.405 175.453 176.870 -0.020 0.000 0.991 88 L CA -1.087 53.721 54.840 -0.054 0.000 0.818 88 L CB 2.090 44.126 42.059 -0.038 0.000 1.321 88 L HN 0.668 nan 8.230 nan 0.000 0.413 89 L N 2.434 123.577 121.223 -0.133 0.000 2.325 89 L HA 0.631 4.971 4.340 0.000 0.000 0.281 89 L C -1.470 175.304 176.870 -0.161 0.000 1.004 89 L CA 0.119 54.936 54.840 -0.039 0.000 0.823 89 L CB 0.860 42.906 42.059 -0.022 0.000 1.236 89 L HN 0.282 nan 8.230 nan 0.000 0.415 90 F N 4.663 124.629 119.950 0.027 0.000 2.436 90 F HA 0.634 5.161 4.527 0.000 0.000 0.340 90 F C -0.069 175.752 175.800 0.034 0.000 1.113 90 F CA -0.736 57.283 58.000 0.031 0.000 1.022 90 F CB 1.996 41.013 39.000 0.028 0.000 1.128 90 F HN 0.132 nan 8.300 nan 0.000 0.466 91 V N 2.829 122.852 119.914 0.181 0.000 2.376 91 V HA 0.391 4.511 4.120 0.000 0.000 0.287 91 V C -0.499 175.685 176.094 0.150 0.000 1.015 91 V CA -0.613 61.773 62.300 0.143 0.000 0.834 91 V CB 1.406 33.301 31.823 0.119 0.000 1.001 91 V HN 0.770 nan 8.190 nan 0.000 0.428 92 S N 2.596 118.367 115.700 0.118 0.000 2.475 92 S HA 0.462 4.932 4.470 0.000 0.000 0.298 92 S C 0.260 174.898 174.600 0.064 0.000 1.119 92 S CA -0.516 57.744 58.200 0.100 0.000 1.085 92 S CB 1.587 64.829 63.200 0.071 0.000 1.028 92 S HN 0.759 nan 8.310 nan 0.000 0.489 93 T N 2.790 117.398 114.554 0.090 0.000 2.853 93 T HA 0.270 4.620 4.350 0.000 0.000 0.298 93 T C 1.046 175.748 174.700 0.004 0.000 0.978 93 T CA -0.196 61.930 62.100 0.045 0.000 1.152 93 T CB 0.816 69.772 68.868 0.146 0.000 0.914 93 T HN 0.717 nan 8.240 nan 0.000 0.539 94 A N 2.947 125.741 122.820 -0.045 0.000 2.390 94 A HA 0.665 4.985 4.320 0.000 0.000 0.232 94 A C 1.253 178.823 177.584 -0.023 0.000 1.233 94 A CA 0.309 52.329 52.037 -0.028 0.000 0.907 94 A CB -0.487 18.492 19.000 -0.035 0.000 0.967 94 A HN 1.448 nan 8.150 nan 0.000 0.512 95 G N -1.181 107.602 108.800 -0.028 0.000 2.829 95 G HA2 0.135 4.095 3.960 0.000 0.000 0.628 95 G HA3 0.135 4.095 3.960 0.000 0.000 0.628 95 G C 0.348 175.232 174.900 -0.027 0.000 1.412 95 G CA -0.127 44.966 45.100 -0.012 0.000 0.864 95 G HN 1.477 nan 8.290 nan 0.000 0.544 96 S N -1.364 114.329 115.700 -0.011 0.000 3.641 96 S HA 0.136 4.606 4.470 0.000 0.000 0.346 96 S C 2.569 177.153 174.600 -0.027 0.000 1.074 96 S CA 2.004 60.197 58.200 -0.012 0.000 1.026 96 S CB -1.423 61.772 63.200 -0.008 0.000 0.908 96 S HN 2.922 nan 8.310 nan 0.000 0.479 97 G N -0.500 108.275 108.800 -0.041 0.000 2.249 97 G HA2 -0.257 3.704 3.960 0.000 0.000 0.273 97 G HA3 -0.257 3.704 3.960 0.000 0.000 0.273 97 G C -0.018 174.814 174.900 -0.114 0.000 1.036 97 G CA 0.546 45.605 45.100 -0.068 0.000 0.824 97 G HN 0.908 nan 8.290 nan 0.000 0.504 98 T N -0.878 113.588 114.554 -0.147 0.000 2.900 98 T HA 0.630 4.980 4.350 0.000 0.000 0.295 98 T C -0.270 174.307 174.700 -0.206 0.000 1.044 98 T CA -0.146 61.871 62.100 -0.139 0.000 0.995 98 T CB 2.418 71.244 68.868 -0.069 0.000 1.072 98 T HN 0.446 nan 8.240 nan 0.000 0.473 99 C N 2.143 121.340 119.300 -0.170 0.000 2.802 99 C HA 0.776 5.236 4.460 0.000 0.000 0.307 99 C C -0.827 174.132 174.990 -0.051 0.000 1.222 99 C CA -0.891 58.046 59.018 -0.136 0.000 1.580 99 C CB 1.433 29.077 27.740 -0.160 0.000 2.119 99 C HN 0.849 nan 8.230 nan 0.000 0.479 100 L N 2.745 123.959 121.223 -0.015 0.000 2.287 100 L HA 0.782 5.122 4.340 0.000 0.000 0.287 100 L C -0.051 176.845 176.870 0.043 0.000 1.022 100 L CA -0.013 54.834 54.840 0.010 0.000 0.814 100 L CB 0.943 43.007 42.059 0.008 0.000 1.217 100 L HN 0.836 nan 8.230 nan 0.000 0.420 101 A N 5.381 128.230 122.820 0.048 0.000 2.287 101 A HA 0.780 5.101 4.320 0.000 0.000 0.317 101 A C -1.256 176.378 177.584 0.085 0.000 1.220 101 A CA -0.500 51.583 52.037 0.076 0.000 0.835 101 A CB 1.127 20.164 19.000 0.061 0.000 1.180 101 A HN 0.505 nan 8.150 nan 0.000 0.500 102 V N 4.000 123.993 119.914 0.132 0.000 2.588 102 V HA 0.434 4.554 4.120 0.000 0.000 0.304 102 V C -0.309 175.893 176.094 0.181 0.000 1.042 102 V CA -0.371 62.007 62.300 0.129 0.000 0.877 102 V CB 1.630 33.508 31.823 0.092 0.000 0.996 102 V HN 0.830 nan 8.190 nan 0.000 0.425 103 L N 3.895 125.195 121.223 0.128 0.000 2.325 103 L HA 0.953 5.293 4.340 0.000 0.000 0.278 103 L C 0.122 177.073 176.870 0.136 0.000 1.023 103 L CA -0.260 54.657 54.840 0.127 0.000 0.811 103 L CB 1.851 43.955 42.059 0.075 0.000 1.249 103 L HN 0.811 nan 8.230 nan 0.000 0.431 104 A N 1.413 124.328 122.820 0.158 0.000 2.594 104 A HA 0.738 5.058 4.320 0.000 0.000 0.295 104 A C -0.386 177.275 177.584 0.129 0.000 1.071 104 A CA -0.266 51.864 52.037 0.155 0.000 0.685 104 A CB 1.314 20.433 19.000 0.198 0.000 1.285 104 A HN 0.715 nan 8.150 nan 0.000 0.405 105 G N -0.253 108.619 108.800 0.120 0.000 2.527 105 G HA2 0.418 4.378 3.960 0.000 0.000 0.248 105 G HA3 0.418 4.378 3.960 0.000 0.000 0.248 105 G C 0.435 175.367 174.900 0.053 0.000 1.231 105 G CA -0.527 44.620 45.100 0.077 0.000 0.838 105 G HN 0.808 nan 8.290 nan 0.000 0.570 106 R N -0.008 120.500 120.500 0.014 0.000 2.357 106 R HA -0.052 4.289 4.340 0.000 0.000 0.202 106 R C 1.385 177.655 176.300 -0.049 0.000 1.047 106 R CA 0.835 56.938 56.100 0.004 0.000 1.034 106 R CB 0.186 30.482 30.300 -0.007 0.000 0.875 106 R HN 0.595 nan 8.270 nan 0.000 0.473 107 E N 0.115 120.224 120.200 -0.152 0.000 2.481 107 E HA 0.069 4.420 4.350 0.000 0.000 0.195 107 E C 0.207 176.613 176.600 -0.323 0.000 1.047 107 E CA 0.185 56.377 56.400 -0.348 0.000 0.867 107 E CB 0.335 29.591 29.700 -0.740 0.000 0.858 107 E HN 0.235 nan 8.360 nan 0.000 0.513 108 A N 1.510 124.281 122.820 -0.082 0.000 2.445 108 A HA 0.055 4.375 4.320 0.000 0.000 0.242 108 A C 0.108 177.724 177.584 0.054 0.000 1.075 108 A CA -0.361 51.723 52.037 0.078 0.000 0.777 108 A CB 0.254 19.331 19.000 0.128 0.000 1.013 108 A HN 0.022 nan 8.150 nan 0.000 0.493 109 D N 2.341 122.782 120.400 0.068 0.000 2.359 109 D HA 0.344 4.985 4.640 0.000 0.000 0.250 109 D C 1.194 177.506 176.300 0.020 0.000 1.264 109 D CA 0.571 54.596 54.000 0.041 0.000 0.911 109 D CB 0.923 41.749 40.800 0.043 0.000 1.056 109 D HN 0.488 nan 8.370 nan 0.000 0.499 110 A N 4.127 126.966 122.820 0.032 0.000 2.024 110 A HA -0.076 4.244 4.320 0.000 0.000 0.220 110 A C 2.107 179.696 177.584 0.008 0.000 1.164 110 A CA 1.724 53.776 52.037 0.027 0.000 0.643 110 A CB -0.316 18.739 19.000 0.091 0.000 0.806 110 A HN 0.642 nan 8.150 nan 0.000 0.451 111 A N -0.484 122.347 122.820 0.019 0.000 1.877 111 A HA 0.006 4.326 4.320 0.000 0.000 0.216 111 A C 2.227 179.832 177.584 0.034 0.000 1.186 111 A CA 1.849 53.899 52.037 0.022 0.000 0.620 111 A CB -0.902 18.104 19.000 0.011 0.000 0.822 111 A HN 0.403 nan 8.150 nan 0.000 0.443 112 V N -0.148 119.782 119.914 0.026 0.000 2.323 112 V HA -0.206 3.914 4.120 0.000 0.000 0.244 112 V C 2.505 178.629 176.094 0.050 0.000 1.041 112 V CA 1.764 64.098 62.300 0.057 0.000 1.025 112 V CB -0.884 30.960 31.823 0.036 0.000 0.656 112 V HN 0.612 nan 8.190 nan 0.000 0.451 113 L N 0.669 121.869 121.223 -0.039 0.000 2.042 113 L HA -0.103 4.237 4.340 0.000 0.000 0.210 113 L C 2.368 179.131 176.870 -0.179 0.000 1.076 113 L CA 2.025 56.778 54.840 -0.145 0.000 0.749 113 L CB -0.815 41.080 42.059 -0.274 0.000 0.893 113 L HN 0.393 nan 8.230 nan 0.000 0.432 114 G N -1.241 107.481 108.800 -0.130 0.000 2.418 114 G HA2 -0.384 3.576 3.960 0.000 0.000 0.217 114 G HA3 -0.384 3.576 3.960 0.000 0.000 0.217 114 G C 1.406 176.306 174.900 0.000 0.000 1.158 114 G CA 1.010 46.065 45.100 -0.075 0.000 0.771 114 G HN 0.548 nan 8.290 nan 0.000 0.545 115 Y N 1.429 121.694 120.300 -0.058 0.000 2.163 115 Y HA 0.075 4.625 4.550 0.000 0.000 0.288 115 Y C 1.696 177.574 175.900 -0.038 0.000 1.136 115 Y CA 0.883 58.961 58.100 -0.035 0.000 1.147 115 Y CB -0.081 38.364 38.460 -0.025 0.000 0.987 115 Y HN 0.075 nan 8.280 nan 0.000 0.509 121 V N 1.056 120.945 119.914 -0.041 0.000 2.343 121 V HA -0.262 3.859 4.120 0.000 0.000 0.247 121 V C 2.329 178.416 176.094 -0.011 0.000 1.051 121 V CA 2.494 64.781 62.300 -0.021 0.000 1.036 121 V CB -0.520 31.289 31.823 -0.023 0.000 0.654 121 V HN 0.379 nan 8.190 nan 0.000 0.451 122 K N -0.570 119.816 120.400 -0.024 0.000 2.103 122 K HA -0.091 4.229 4.320 0.000 0.000 0.204 122 K C 2.443 179.048 176.600 0.008 0.000 1.052 122 K CA 1.359 57.639 56.287 -0.012 0.000 0.945 122 K CB -0.335 32.150 32.500 -0.025 0.000 0.722 122 K HN 0.349 nan 8.250 nan 0.000 0.443 123 S N 1.157 116.864 115.700 0.011 0.000 2.382 123 S HA -0.104 4.366 4.470 0.000 0.000 0.228 123 S C 2.020 176.693 174.600 0.121 0.000 1.027 123 S CA 1.386 59.618 58.200 0.053 0.000 0.991 123 S CB -0.195 63.031 63.200 0.043 0.000 0.823 123 S HN 0.267 nan 8.310 nan 0.000 0.469 124 V N 0.038 120.015 119.914 0.106 0.000 3.041 124 V HA 0.167 4.287 4.120 0.000 0.000 0.260 124 V C 2.194 178.385 176.094 0.161 0.000 1.105 124 V CA 1.466 63.870 62.300 0.173 0.000 1.125 124 V CB -0.991 30.885 31.823 0.088 0.000 0.730 124 V HN 0.422 nan 8.190 nan 0.000 0.479 125 R N 1.706 122.252 120.500 0.077 0.000 2.119 125 R HA -0.144 4.196 4.340 0.000 0.000 0.246 125 R C -0.022 176.286 176.300 0.014 0.000 1.146 125 R CA 2.614 58.736 56.100 0.037 0.000 0.962 125 R CB -1.542 28.765 30.300 0.012 0.000 0.863 125 R HN 0.518 nan 8.270 nan 0.000 0.442 126 P HA -0.116 nan 4.420 nan 0.000 0.218 126 P C 0.259 177.446 177.300 -0.188 0.000 1.149 126 P CA 1.272 64.283 63.100 -0.147 0.000 0.817 126 P CB -0.059 31.480 31.700 -0.269 0.000 0.785 127 Y N -1.353 118.945 120.300 -0.003 0.000 2.578 127 Y HA 0.091 4.641 4.550 0.000 0.000 0.297 127 Y C 1.410 177.309 175.900 -0.002 0.000 1.176 127 Y CA 0.019 58.118 58.100 -0.001 0.000 1.315 127 Y CB -0.434 38.030 38.460 0.006 0.000 1.031 127 Y HN -0.095 nan 8.280 nan 0.000 0.524 128 L N 0.000 121.287 121.223 0.106 0.000 2.949 128 L HA 0.000 4.340 4.340 0.000 0.000 0.249 128 L CA 0.000 54.877 54.840 0.062 0.000 0.813 128 L CB 0.000 42.087 42.059 0.047 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502