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 1oaq_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG NKAALTITGA QTEDEAIYFc ALWYSNHLVF DATA SEQUENCE GGGTKLTVLG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 1 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 1 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 2 A N 0.773 123.449 122.820 -0.239 0.000 2.520 2 A HA 0.433 4.753 4.320 0.001 0.000 0.235 2 A C -0.468 177.031 177.584 -0.142 0.000 1.065 2 A CA 0.088 51.936 52.037 -0.314 0.000 0.764 2 A CB 0.226 18.712 19.000 -0.857 0.000 1.002 2 A HN 0.340 nan 8.150 nan 0.000 0.502 3 V N 3.366 123.238 119.914 -0.070 0.000 2.384 3 V HA 0.368 4.488 4.120 0.001 0.000 0.287 3 V C -0.243 175.870 176.094 0.031 0.000 1.020 3 V CA -0.466 61.830 62.300 -0.006 0.000 0.850 3 V CB 1.481 33.306 31.823 0.002 0.000 0.987 3 V HN 0.623 nan 8.190 nan 0.000 0.436 4 V N 4.294 124.242 119.914 0.057 0.000 2.370 4 V HA 0.494 4.615 4.120 0.001 0.000 0.283 4 V C 0.251 176.384 176.094 0.066 0.000 1.023 4 V CA -0.196 62.146 62.300 0.071 0.000 0.857 4 V CB 1.793 33.659 31.823 0.072 0.000 0.985 4 V HN 0.938 nan 8.190 nan 0.000 0.443 5 T N 5.664 120.254 114.554 0.060 0.000 2.807 5 T HA 0.586 4.937 4.350 0.001 0.000 0.279 5 T C -0.532 174.210 174.700 0.070 0.000 0.993 5 T CA -0.552 61.586 62.100 0.063 0.000 0.970 5 T CB 1.564 70.465 68.868 0.054 0.000 0.950 5 T HN 0.696 nan 8.240 nan 0.000 0.441 6 Q N 1.301 121.147 119.800 0.077 0.000 2.433 6 Q HA 0.416 4.757 4.340 0.001 0.000 0.279 6 Q C -0.823 175.221 176.000 0.075 0.000 1.105 6 Q CA -1.153 54.707 55.803 0.094 0.000 0.815 6 Q CB 1.955 30.758 28.738 0.108 0.000 1.403 6 Q HN 0.534 nan 8.270 nan 0.000 0.435 7 E N 0.625 120.872 120.200 0.078 0.000 2.529 7 E HA -0.105 4.246 4.350 0.001 0.000 0.259 7 E C 0.684 177.310 176.600 0.043 0.000 0.966 7 E CA 0.452 56.885 56.400 0.055 0.000 0.937 7 E CB 0.518 30.248 29.700 0.051 0.000 0.923 7 E HN 0.673 nan 8.360 nan 0.000 0.468 8 S N 2.459 118.178 115.700 0.031 0.000 2.368 8 S HA -0.000 4.470 4.470 0.001 0.000 0.224 8 S C 0.788 175.396 174.600 0.012 0.000 1.029 8 S CA 0.442 58.654 58.200 0.020 0.000 0.988 8 S CB 0.181 63.393 63.200 0.020 0.000 0.838 8 S HN 0.572 nan 8.310 nan 0.000 0.462 9 A N 0.394 123.224 122.820 0.017 0.000 2.547 9 A HA 0.711 5.032 4.320 0.001 0.000 0.297 9 A C -1.329 176.265 177.584 0.017 0.000 1.056 9 A CA -0.646 51.400 52.037 0.015 0.000 0.688 9 A CB 1.354 20.359 19.000 0.009 0.000 1.282 9 A HN 0.305 nan 8.150 nan 0.000 0.400 10 L N 1.337 122.571 121.223 0.018 0.000 2.401 10 L HA 0.717 5.058 4.340 0.001 0.000 0.266 10 L C -0.578 176.296 176.870 0.006 0.000 0.991 10 L CA -0.066 54.779 54.840 0.009 0.000 0.818 10 L CB 2.327 44.387 42.059 0.002 0.000 1.321 10 L HN 0.838 nan 8.230 nan 0.000 0.413 11 T N 1.736 116.289 114.554 -0.001 0.000 2.829 11 T HA 0.585 4.936 4.350 0.001 0.000 0.280 11 T C -0.216 174.477 174.700 -0.012 0.000 0.999 11 T CA -0.214 61.884 62.100 -0.003 0.000 0.983 11 T CB 1.973 70.839 68.868 -0.002 0.000 0.968 11 T HN 0.657 nan 8.240 nan 0.000 0.446 12 T N 1.120 115.665 114.554 -0.015 0.000 2.864 12 T HA 0.724 5.074 4.350 0.001 0.000 0.289 12 T C -0.695 173.993 174.700 -0.022 0.000 1.082 12 T CA -0.637 61.448 62.100 -0.025 0.000 1.009 12 T CB 1.259 70.102 68.868 -0.042 0.000 1.234 12 T HN 0.668 nan 8.240 nan 0.000 0.526 13 S N 1.868 117.552 115.700 -0.027 0.000 2.638 13 S HA 0.747 5.217 4.470 0.001 0.000 0.298 13 S C -2.981 171.600 174.600 -0.030 0.000 1.111 13 S CA -1.568 56.618 58.200 -0.024 0.000 1.027 13 S CB 1.025 64.212 63.200 -0.022 0.000 1.064 13 S HN 0.522 nan 8.310 nan 0.000 0.525 14 P HA 0.276 nan 4.420 nan 0.000 0.264 14 P C 1.043 178.320 177.300 -0.037 0.000 1.193 14 P CA 1.321 64.403 63.100 -0.030 0.000 0.763 14 P CB 0.161 31.849 31.700 -0.021 0.000 0.810 15 G N 1.217 109.988 108.800 -0.049 0.000 2.195 15 G HA2 -0.191 3.769 3.960 0.001 0.000 0.246 15 G HA3 -0.191 3.769 3.960 0.001 0.000 0.246 15 G C 0.229 175.092 174.900 -0.062 0.000 0.984 15 G CA -0.330 44.738 45.100 -0.054 0.000 0.633 15 G HN 0.498 nan 8.290 nan 0.000 0.525 16 E N 0.820 120.982 120.200 -0.063 0.000 2.374 16 E HA 0.447 4.797 4.350 0.001 0.000 0.260 16 E C 0.008 176.554 176.600 -0.090 0.000 1.101 16 E CA 0.171 56.531 56.400 -0.067 0.000 0.907 16 E CB 0.699 30.364 29.700 -0.058 0.000 1.014 16 E HN 0.138 nan 8.360 nan 0.000 0.427 17 T N 1.165 115.667 114.554 -0.088 0.000 2.733 17 T HA 0.342 4.692 4.350 0.001 0.000 0.294 17 T C -0.450 174.187 174.700 -0.106 0.000 0.956 17 T CA -0.366 61.669 62.100 -0.107 0.000 0.987 17 T CB 0.706 69.519 68.868 -0.092 0.000 0.920 17 T HN 0.157 nan 8.240 nan 0.000 0.470 18 V N 4.006 123.839 119.914 -0.135 0.000 2.735 18 V HA 0.723 4.844 4.120 0.001 0.000 0.310 18 V C -0.612 175.387 176.094 -0.159 0.000 1.061 18 V CA -0.331 61.893 62.300 -0.128 0.000 0.913 18 V CB 2.501 34.249 31.823 -0.125 0.000 1.005 18 V HN 0.895 nan 8.190 nan 0.000 0.428 19 T N 7.391 121.867 114.554 -0.131 0.000 2.812 19 T HA 0.644 4.994 4.350 0.001 0.000 0.282 19 T C -0.938 173.690 174.700 -0.121 0.000 0.990 19 T CA -0.244 61.769 62.100 -0.145 0.000 0.960 19 T CB 1.154 69.963 68.868 -0.099 0.000 0.948 19 T HN 0.413 nan 8.240 nan 0.000 0.438 20 L N 3.650 124.767 121.223 -0.176 0.000 2.322 20 L HA 0.689 5.029 4.340 0.001 0.000 0.279 20 L C 0.980 177.886 176.870 0.059 0.000 1.036 20 L CA -0.339 54.459 54.840 -0.070 0.000 0.807 20 L CB 1.542 43.527 42.059 -0.124 0.000 1.226 20 L HN 0.805 nan 8.230 nan 0.000 0.433 21 T N -1.638 113.036 114.554 0.201 0.000 2.926 21 T HA 0.675 5.026 4.350 0.001 0.000 0.289 21 T C -0.779 174.122 174.700 0.335 0.000 1.054 21 T CA -0.801 61.467 62.100 0.279 0.000 1.015 21 T CB 1.739 70.694 68.868 0.146 0.000 1.167 21 T HN 0.653 nan 8.240 nan 0.000 0.526 22 c N 2.864 121.620 118.600 0.260 0.000 2.620 22 c HA 0.722 5.293 4.570 0.001 0.000 0.356 22 c C -0.258 173.882 174.090 0.083 0.000 1.082 22 c CA -0.651 55.750 56.329 0.120 0.000 1.293 22 c CB -0.302 42.195 42.510 -0.021 0.000 1.836 22 c HN 1.231 nan 8.230 nan 0.000 0.453 23 R N 3.540 124.082 120.500 0.069 0.000 2.828 23 R HA 0.869 5.209 4.340 0.001 0.000 0.264 23 R C -0.776 175.565 176.300 0.068 0.000 1.022 23 R CA -0.332 55.807 56.100 0.065 0.000 1.021 23 R CB 1.753 32.090 30.300 0.062 0.000 1.163 23 R HN 0.549 nan 8.270 nan 0.000 0.494 24 S N -0.280 115.467 115.700 0.079 0.000 2.500 24 S HA 0.144 4.614 4.470 0.001 0.000 0.301 24 S C 0.828 175.471 174.600 0.073 0.000 1.092 24 S CA -0.463 57.801 58.200 0.107 0.000 1.030 24 S CB 1.655 64.964 63.200 0.183 0.000 1.031 24 S HN 0.743 nan 8.310 nan 0.000 0.483 25 S N 2.468 118.197 115.700 0.048 0.000 2.469 25 S HA -0.126 4.344 4.470 0.001 0.000 0.238 25 S C 1.752 176.366 174.600 0.023 0.000 0.998 25 S CA 1.583 59.797 58.200 0.023 0.000 0.957 25 S CB -1.085 62.114 63.200 -0.001 0.000 0.764 25 S HN 0.934 nan 8.310 nan 0.000 0.514 26 T N -2.127 112.452 114.554 0.042 0.000 2.995 26 T HA 0.481 4.832 4.350 0.001 0.000 0.269 26 T C 1.267 176.003 174.700 0.059 0.000 1.091 26 T CA 0.722 62.851 62.100 0.049 0.000 1.128 26 T CB -0.522 68.404 68.868 0.098 0.000 0.891 26 T HN 1.151 nan 8.240 nan 0.000 0.492 27 G N 0.941 109.778 108.800 0.063 0.000 2.255 27 G HA2 0.369 4.329 3.960 0.001 0.000 0.216 27 G HA3 0.369 4.329 3.960 0.001 0.000 0.216 27 G C -0.521 174.413 174.900 0.056 0.000 1.307 27 G CA -0.345 44.786 45.100 0.052 0.000 1.162 27 G HN 0.913 nan 8.290 nan 0.000 0.494 28 A N -0.466 122.380 122.820 0.044 0.000 2.477 28 A HA 0.564 4.885 4.320 0.001 0.000 0.246 28 A C 0.674 178.279 177.584 0.035 0.000 1.078 28 A CA 0.431 52.489 52.037 0.036 0.000 0.770 28 A CB 0.360 19.374 19.000 0.023 0.000 1.011 28 A HN 1.727 nan 8.150 nan 0.000 0.494 29 V N 3.554 123.485 119.914 0.028 0.000 2.508 29 V HA 0.431 4.551 4.120 0.001 0.000 0.281 29 V C 0.960 177.045 176.094 -0.014 0.000 1.041 29 V CA 0.540 62.841 62.300 0.003 0.000 1.016 29 V CB 0.578 32.407 31.823 0.010 0.000 0.984 29 V HN 1.138 nan 8.190 nan 0.000 0.478 30 T N -0.006 114.521 114.554 -0.045 0.000 2.888 30 T HA 0.318 4.668 4.350 0.001 0.000 0.288 30 T C 1.243 175.872 174.700 -0.118 0.000 1.063 30 T CA 0.113 62.176 62.100 -0.062 0.000 1.010 30 T CB 1.522 70.358 68.868 -0.053 0.000 1.214 30 T HN 0.686 nan 8.240 nan 0.000 0.533 31 T N -1.069 113.395 114.554 -0.150 0.000 2.881 31 T HA -0.143 4.207 4.350 0.001 0.000 0.270 31 T C 2.115 176.523 174.700 -0.486 0.000 1.068 31 T CA 1.518 63.454 62.100 -0.274 0.000 1.131 31 T CB -1.082 67.642 68.868 -0.240 0.000 0.871 31 T HN 0.842 nan 8.240 nan 0.000 0.479 32 S N 1.875 117.395 115.700 -0.301 0.000 2.500 32 S HA -0.093 4.377 4.470 0.001 0.000 0.239 32 S C 1.588 176.125 174.600 -0.104 0.000 0.989 32 S CA 1.037 59.105 58.200 -0.220 0.000 0.951 32 S CB -0.907 62.255 63.200 -0.063 0.000 0.759 32 S HN 0.702 nan 8.310 nan 0.000 0.523 33 N N 0.067 118.678 118.700 -0.148 0.000 2.463 33 N HA 0.161 4.902 4.740 0.001 0.000 0.181 33 N C -0.758 174.838 175.510 0.142 0.000 1.078 33 N CA 0.197 53.204 53.050 -0.071 0.000 0.902 33 N CB -0.385 37.981 38.487 -0.202 0.000 0.970 33 N HN 0.373 nan 8.380 nan 0.000 0.451 34 Y N -0.548 119.760 120.300 0.014 0.000 3.108 34 Y HA -0.298 4.252 4.550 0.000 0.000 0.208 34 Y C 0.510 176.489 175.900 0.131 0.000 1.245 34 Y CA -0.198 57.945 58.100 0.072 0.000 1.171 34 Y CB -2.384 36.079 38.460 0.005 0.000 1.331 34 Y HN 0.064 nan 8.280 nan 0.000 0.534 35 A N 1.566 124.444 122.820 0.097 0.000 2.587 35 A HA 0.295 4.615 4.320 0.001 0.000 0.235 35 A C 0.621 178.238 177.584 0.056 0.000 1.044 35 A CA 0.666 52.707 52.037 0.006 0.000 0.754 35 A CB 0.032 19.026 19.000 -0.010 0.000 0.968 35 A HN 0.703 nan 8.150 nan 0.000 0.509 36 N N 0.517 119.165 118.700 -0.086 0.000 2.312 36 N HA 0.721 5.462 4.740 0.001 0.000 0.296 36 N C -1.493 173.922 175.510 -0.158 0.000 1.193 36 N CA -0.789 52.273 53.050 0.019 0.000 0.773 36 N CB 1.004 39.554 38.487 0.105 0.000 1.435 36 N HN 0.585 nan 8.380 nan 0.000 0.484 37 W N 0.656 122.041 121.300 0.142 0.000 2.785 37 W HA 0.682 5.343 4.660 0.001 0.000 0.333 37 W C -1.264 175.376 176.519 0.202 0.000 1.062 37 W CA -0.706 56.752 57.345 0.189 0.000 1.233 37 W CB 1.980 31.543 29.460 0.171 0.000 1.413 37 W HN 0.261 nan 8.180 nan 0.000 0.489 38 V N 2.431 122.648 119.914 0.504 0.000 2.735 38 V HA 0.417 4.537 4.120 0.001 0.000 0.310 38 V C -0.568 175.753 176.094 0.378 0.000 1.061 38 V CA -1.192 61.351 62.300 0.405 0.000 0.913 38 V CB 1.817 33.893 31.823 0.422 0.000 1.005 38 V HN 0.526 nan 8.190 nan 0.000 0.428 39 Q N 2.681 122.583 119.800 0.171 0.000 2.293 39 Q HA 0.463 4.803 4.340 0.001 0.000 0.261 39 Q C -0.739 175.158 176.000 -0.170 0.000 0.960 39 Q CA -0.442 55.276 55.803 -0.143 0.000 0.882 39 Q CB 1.698 30.299 28.738 -0.230 0.000 1.275 39 Q HN 0.837 nan 8.270 nan 0.000 0.445 40 E N 4.401 124.394 120.200 -0.345 0.000 2.114 40 E HA 0.252 4.603 4.350 0.001 0.000 0.266 40 E C -1.096 175.230 176.600 -0.457 0.000 0.896 40 E CA -0.350 55.673 56.400 -0.627 0.000 0.750 40 E CB 0.941 30.156 29.700 -0.810 0.000 1.121 40 E HN 0.438 nan 8.360 nan 0.000 0.413 41 K N 3.943 124.126 120.400 -0.362 0.000 2.090 41 K HA 0.388 4.708 4.320 0.001 0.000 0.249 41 K C -2.402 174.067 176.600 -0.220 0.000 0.995 41 K CA -2.068 54.077 56.287 -0.236 0.000 0.914 41 K CB 0.884 33.298 32.500 -0.144 0.000 1.057 41 K HN 0.361 nan 8.250 nan 0.000 0.462 42 P HA -0.110 nan 4.420 nan 0.000 0.266 42 P C -1.062 176.198 177.300 -0.066 0.000 1.186 42 P CA 0.729 63.757 63.100 -0.120 0.000 0.767 42 P CB 0.247 31.906 31.700 -0.069 0.000 0.820 43 D N 0.663 121.057 120.400 -0.009 0.000 2.835 43 D HA -0.174 4.467 4.640 0.001 0.000 0.230 43 D C -0.328 176.116 176.300 0.241 0.000 1.130 43 D CA 0.866 54.965 54.000 0.165 0.000 0.738 43 D CB -2.369 38.480 40.800 0.083 0.000 1.090 43 D HN 0.664 nan 8.370 nan 0.000 0.433 44 H N -2.883 116.127 119.070 -0.101 0.000 2.692 44 H HA -0.189 4.367 4.556 0.000 0.000 0.316 44 H C 0.064 175.328 175.328 -0.107 0.000 1.176 44 H CA 0.681 56.658 56.048 -0.118 0.000 1.142 44 H CB -1.438 28.353 29.762 0.048 0.000 1.475 44 H HN 0.251 nan 8.280 nan 0.000 0.423 45 L N 1.125 122.269 121.223 -0.131 0.000 2.272 45 L HA 0.402 4.742 4.340 0.001 0.000 0.284 45 L C -0.565 176.202 176.870 -0.172 0.000 1.045 45 L CA -0.233 54.573 54.840 -0.056 0.000 0.842 45 L CB -0.122 41.915 42.059 -0.038 0.000 1.224 45 L HN 0.184 nan 8.230 nan 0.000 0.430 46 F N 2.606 122.562 119.950 0.010 0.000 2.394 46 F HA 0.577 5.104 4.527 0.000 0.000 0.340 46 F C 0.767 176.571 175.800 0.006 0.000 1.105 46 F CA -0.131 57.872 58.000 0.004 0.000 1.124 46 F CB 1.592 40.589 39.000 -0.005 0.000 1.145 46 F HN 0.325 nan 8.300 nan 0.000 0.505 47 T N 1.803 116.459 114.554 0.170 0.000 2.881 47 T HA 0.508 4.859 4.350 0.001 0.000 0.290 47 T C 0.061 174.834 174.700 0.122 0.000 1.000 47 T CA -0.922 61.242 62.100 0.105 0.000 0.978 47 T CB 1.609 70.493 68.868 0.026 0.000 0.997 47 T HN 0.822 nan 8.240 nan 0.000 0.443 48 G N 1.410 110.280 108.800 0.116 0.000 2.403 48 G HA2 0.497 4.457 3.960 0.001 0.000 0.259 48 G HA3 0.497 4.457 3.960 0.001 0.000 0.259 48 G C 0.472 175.424 174.900 0.087 0.000 1.244 48 G CA -0.418 44.760 45.100 0.129 0.000 0.849 48 G HN 0.738 nan 8.290 nan 0.000 0.532 49 L N 1.773 123.064 121.223 0.114 0.000 2.435 49 L HA 0.396 4.736 4.340 0.001 0.000 0.195 49 L C 0.264 177.202 176.870 0.113 0.000 1.072 49 L CA 0.324 55.191 54.840 0.045 0.000 0.833 49 L CB 0.061 42.111 42.059 -0.014 0.000 1.081 49 L HN 0.301 nan 8.230 nan 0.000 0.485 50 I N -0.323 120.376 120.570 0.214 0.000 2.686 50 I HA 0.561 4.731 4.170 0.001 0.000 0.295 50 I C -0.292 175.981 176.117 0.260 0.000 1.114 50 I CA -0.262 61.183 61.300 0.241 0.000 1.038 50 I CB 1.623 39.819 38.000 0.328 0.000 1.238 50 I HN -0.006 nan 8.210 nan 0.000 0.420 51 G N 1.430 110.356 108.800 0.210 0.000 2.642 51 G HA2 0.558 4.519 3.960 0.001 0.000 0.293 51 G HA3 0.558 4.519 3.960 0.001 0.000 0.293 51 G C 0.216 175.237 174.900 0.201 0.000 1.341 51 G CA -0.310 44.914 45.100 0.207 0.000 0.916 51 G HN 1.059 nan 8.290 nan 0.000 0.474 52 G N -0.440 108.505 108.800 0.241 0.000 2.356 52 G HA2 0.037 3.997 3.960 0.001 0.000 0.296 52 G HA3 0.037 3.997 3.960 0.001 0.000 0.296 52 G C 1.090 176.060 174.900 0.116 0.000 1.022 52 G CA 1.326 46.571 45.100 0.242 0.000 0.961 52 G HN 2.034 nan 8.290 nan 0.000 0.510 53 T N -1.609 113.023 114.554 0.131 0.000 12.655 53 T HA -0.396 3.954 4.350 0.001 0.000 0.417 53 T C 1.453 176.248 174.700 0.158 0.000 1.457 53 T CA 2.543 64.719 62.100 0.127 0.000 2.398 53 T CB -1.242 67.645 68.868 0.032 0.000 2.819 53 T HN 1.913 nan 8.240 nan 0.000 0.750 54 N N 0.872 119.640 118.700 0.114 0.000 2.167 54 N HA 0.116 4.856 4.740 0.001 0.000 0.234 54 N C -1.009 174.553 175.510 0.087 0.000 1.312 54 N CA -0.324 52.781 53.050 0.092 0.000 0.861 54 N CB 0.128 38.648 38.487 0.055 0.000 1.217 54 N HN 0.415 nan 8.380 nan 0.000 0.504 55 N N 1.403 120.167 118.700 0.106 0.000 2.439 55 N HA 0.130 4.870 4.740 0.001 0.000 0.249 55 N C -0.634 174.938 175.510 0.104 0.000 1.003 55 N CA -0.295 52.811 53.050 0.094 0.000 0.942 55 N CB 2.055 40.598 38.487 0.094 0.000 1.115 55 N HN 0.247 nan 8.380 nan 0.000 0.505 56 R N 1.359 121.912 120.500 0.089 0.000 2.389 56 R HA 0.326 4.667 4.340 0.001 0.000 0.295 56 R C 0.031 176.378 176.300 0.079 0.000 1.075 56 R CA -0.417 55.737 56.100 0.090 0.000 1.005 56 R CB 0.468 30.820 30.300 0.087 0.000 0.987 56 R HN 0.589 nan 8.270 nan 0.000 0.452 57 A N 6.352 129.218 122.820 0.078 0.000 2.462 57 A HA 0.259 4.579 4.320 0.001 0.000 0.243 57 A C -2.063 175.555 177.584 0.056 0.000 1.076 57 A CA -1.218 50.859 52.037 0.067 0.000 0.773 57 A CB -0.113 18.927 19.000 0.067 0.000 1.010 57 A HN 0.590 nan 8.150 nan 0.000 0.493 58 P HA 0.195 nan 4.420 nan 0.000 0.263 58 P C 1.105 178.432 177.300 0.044 0.000 1.175 58 P CA 1.965 65.092 63.100 0.044 0.000 0.761 58 P CB 0.488 32.211 31.700 0.039 0.000 0.794 59 G N 1.156 109.983 108.800 0.046 0.000 2.205 59 G HA2 -0.247 3.713 3.960 0.001 0.000 0.261 59 G HA3 -0.247 3.713 3.960 0.001 0.000 0.261 59 G C 0.218 175.152 174.900 0.056 0.000 0.980 59 G CA 0.003 45.131 45.100 0.047 0.000 0.632 59 G HN 0.551 nan 8.290 nan 0.000 0.533 60 V N 2.706 122.655 119.914 0.059 0.000 2.637 60 V HA 0.353 4.473 4.120 0.001 0.000 0.296 60 V C -1.097 175.081 176.094 0.141 0.000 1.046 60 V CA -0.890 61.452 62.300 0.069 0.000 1.066 60 V CB 0.998 32.841 31.823 0.033 0.000 0.968 60 V HN 0.182 nan 8.190 nan 0.000 0.483 61 P HA 0.059 nan 4.420 nan 0.000 0.265 61 P C 0.442 177.881 177.300 0.232 0.000 1.187 61 P CA 0.132 63.372 63.100 0.233 0.000 0.766 61 P CB 0.594 32.472 31.700 0.296 0.000 0.820 62 A N 4.301 127.189 122.820 0.113 0.000 2.121 62 A HA -0.183 4.137 4.320 0.001 0.000 0.218 62 A C 1.907 179.507 177.584 0.026 0.000 1.154 62 A CA 1.105 53.186 52.037 0.074 0.000 0.679 62 A CB -0.822 18.201 19.000 0.037 0.000 0.795 62 A HN 0.674 nan 8.150 nan 0.000 0.458 63 R N -1.586 118.890 120.500 -0.040 0.000 2.285 63 R HA 0.037 4.377 4.340 0.001 0.000 0.213 63 R C -0.518 175.590 176.300 -0.320 0.000 1.068 63 R CA 0.354 56.333 56.100 -0.201 0.000 1.004 63 R CB -0.499 29.620 30.300 -0.302 0.000 0.873 63 R HN 0.342 nan 8.270 nan 0.000 0.467 64 F N 2.041 121.962 119.950 -0.049 0.000 2.410 64 F HA 0.277 4.804 4.527 0.000 0.000 0.348 64 F C 0.456 176.209 175.800 -0.078 0.000 1.106 64 F CA -0.314 57.637 58.000 -0.081 0.000 1.163 64 F CB 1.558 40.533 39.000 -0.042 0.000 1.129 64 F HN 0.082 nan 8.300 nan 0.000 0.516 65 S N 1.461 117.180 115.700 0.033 0.000 2.564 65 S HA 0.886 5.357 4.470 0.001 0.000 0.274 65 S C -0.678 173.878 174.600 -0.072 0.000 1.124 65 S CA -0.892 57.306 58.200 -0.003 0.000 0.869 65 S CB 1.684 64.870 63.200 -0.023 0.000 1.105 65 S HN 0.891 nan 8.310 nan 0.000 0.472 66 G N 0.444 109.230 108.800 -0.023 0.000 2.448 66 G HA2 0.754 4.714 3.960 0.001 0.000 0.324 66 G HA3 0.754 4.714 3.960 0.001 0.000 0.324 66 G C -0.535 174.383 174.900 0.030 0.000 1.203 66 G CA -0.394 44.698 45.100 -0.014 0.000 0.954 66 G HN 1.645 nan 8.290 nan 0.000 0.480 67 S N 0.010 115.740 115.700 0.051 0.000 2.672 67 S HA 0.669 5.139 4.470 0.001 0.000 0.271 67 S C -1.213 173.435 174.600 0.081 0.000 1.171 67 S CA -0.933 57.297 58.200 0.050 0.000 0.817 67 S CB 0.969 64.177 63.200 0.013 0.000 1.150 67 S HN 0.570 nan 8.310 nan 0.000 0.478 68 L N 1.002 122.256 121.223 0.052 0.000 2.309 68 L HA 0.634 4.974 4.340 0.001 0.000 0.282 68 L C -0.951 175.940 176.870 0.036 0.000 1.036 68 L CA -0.719 54.152 54.840 0.052 0.000 0.806 68 L CB 1.234 43.310 42.059 0.028 0.000 1.220 68 L HN 0.593 nan 8.230 nan 0.000 0.429 69 I N 2.653 123.248 120.570 0.043 0.000 2.439 69 I HA 0.434 4.604 4.170 0.001 0.000 0.283 69 I C 0.846 176.982 176.117 0.030 0.000 1.023 69 I CA -0.219 61.097 61.300 0.028 0.000 1.100 69 I CB 1.450 39.464 38.000 0.024 0.000 1.238 69 I HN 0.880 nan 8.210 nan 0.000 0.445 70 G N 5.841 114.654 108.800 0.021 0.000 2.591 70 G HA2 -0.348 3.612 3.960 0.001 0.000 0.298 70 G HA3 -0.348 3.612 3.960 0.001 0.000 0.298 70 G C 0.461 175.375 174.900 0.024 0.000 1.195 70 G CA 0.632 45.744 45.100 0.020 0.000 0.989 70 G HN 0.696 nan 8.290 nan 0.000 0.551 71 N N 1.315 120.032 118.700 0.029 0.000 2.235 71 N HA 0.165 4.906 4.740 0.001 0.000 0.209 71 N C 0.037 175.572 175.510 0.043 0.000 1.122 71 N CA 0.093 53.161 53.050 0.031 0.000 0.845 71 N CB 0.237 38.742 38.487 0.030 0.000 1.004 71 N HN 0.363 nan 8.380 nan 0.000 0.499 72 K N 0.577 121.010 120.400 0.054 0.000 2.267 72 K HA 0.570 4.891 4.320 0.001 0.000 0.246 72 K C -0.687 175.975 176.600 0.103 0.000 0.954 72 K CA -0.701 55.633 56.287 0.078 0.000 0.824 72 K CB 2.204 34.759 32.500 0.091 0.000 1.167 72 K HN -0.108 nan 8.250 nan 0.000 0.431 73 A N 1.105 124.009 122.820 0.140 0.000 2.351 73 A HA 0.681 5.001 4.320 0.001 0.000 0.257 73 A C -0.651 177.170 177.584 0.395 0.000 1.087 73 A CA -0.251 51.931 52.037 0.241 0.000 0.798 73 A CB 0.526 19.664 19.000 0.230 0.000 1.033 73 A HN 0.726 nan 8.150 nan 0.000 0.488 74 A N 0.749 123.799 122.820 0.383 0.000 2.486 74 A HA 0.619 4.939 4.320 0.001 0.000 0.300 74 A C -1.316 176.143 177.584 -0.208 0.000 1.048 74 A CA -0.411 51.722 52.037 0.159 0.000 0.696 74 A CB 1.222 20.246 19.000 0.040 0.000 1.278 74 A HN 1.573 nan 8.150 nan 0.000 0.405 75 L N 1.730 122.511 121.223 -0.738 0.000 2.305 75 L HA 0.723 5.063 4.340 0.001 0.000 0.284 75 L C -0.376 176.188 176.870 -0.510 0.000 1.013 75 L CA 0.369 54.630 54.840 -0.966 0.000 0.819 75 L CB 1.824 42.832 42.059 -1.752 0.000 1.227 75 L HN 0.635 nan 8.230 nan 0.000 0.417 76 T N 6.488 120.846 114.554 -0.327 0.000 2.794 76 T HA 0.582 4.932 4.350 0.001 0.000 0.280 76 T C -0.109 174.431 174.700 -0.267 0.000 0.987 76 T CA -0.090 61.862 62.100 -0.247 0.000 0.993 76 T CB 0.752 69.519 68.868 -0.169 0.000 0.939 76 T HN 0.413 nan 8.240 nan 0.000 0.449 77 I N 3.123 123.506 120.570 -0.312 0.000 2.354 77 I HA 0.236 4.406 4.170 0.001 0.000 0.286 77 I C 0.288 176.217 176.117 -0.313 0.000 1.007 77 I CA -0.592 60.449 61.300 -0.432 0.000 1.167 77 I CB 1.273 38.979 38.000 -0.489 0.000 1.320 77 I HN 0.494 nan 8.210 nan 0.000 0.458 78 T N 5.009 119.388 114.554 -0.291 0.000 2.997 78 T HA 0.437 4.788 4.350 0.001 0.000 0.311 78 T C 0.597 175.187 174.700 -0.183 0.000 1.079 78 T CA -0.335 61.649 62.100 -0.193 0.000 0.982 78 T CB 0.407 69.186 68.868 -0.148 0.000 1.032 78 T HN 1.018 nan 8.240 nan 0.000 0.581 79 G N 2.598 111.302 108.800 -0.160 0.000 2.956 79 G HA2 0.115 4.076 3.960 0.001 0.000 0.263 79 G HA3 0.115 4.076 3.960 0.001 0.000 0.263 79 G C 0.095 174.907 174.900 -0.147 0.000 1.090 79 G CA -0.665 44.358 45.100 -0.129 0.000 1.185 79 G HN 1.054 nan 8.290 nan 0.000 0.566 80 A N 1.498 124.234 122.820 -0.139 0.000 2.546 80 A HA 0.548 4.869 4.320 0.001 0.000 0.243 80 A C 0.694 178.231 177.584 -0.078 0.000 1.063 80 A CA 0.463 52.423 52.037 -0.128 0.000 0.757 80 A CB 0.367 19.307 19.000 -0.099 0.000 0.991 80 A HN 0.639 nan 8.150 nan 0.000 0.503 81 Q N 1.201 120.967 119.800 -0.057 0.000 2.248 81 Q HA 0.315 4.655 4.340 0.001 0.000 0.263 81 Q C 1.231 177.236 176.000 0.009 0.000 1.007 81 Q CA -0.362 55.430 55.803 -0.019 0.000 0.877 81 Q CB 1.044 29.779 28.738 -0.005 0.000 1.315 81 Q HN 0.805 nan 8.270 nan 0.000 0.454 82 T N 1.263 115.823 114.554 0.011 0.000 2.685 82 T HA -0.196 4.155 4.350 0.001 0.000 0.268 82 T C 1.250 175.971 174.700 0.035 0.000 1.034 82 T CA 2.002 64.112 62.100 0.018 0.000 1.149 82 T CB 0.033 68.908 68.868 0.012 0.000 0.860 82 T HN 0.633 nan 8.240 nan 0.000 0.449 83 E N 1.341 121.568 120.200 0.045 0.000 2.516 83 E HA -0.111 4.239 4.350 0.001 0.000 0.199 83 E C 0.596 177.258 176.600 0.103 0.000 1.069 83 E CA 0.696 57.132 56.400 0.059 0.000 0.876 83 E CB -0.199 29.535 29.700 0.058 0.000 0.843 83 E HN 0.420 nan 8.360 nan 0.000 0.530 84 D N 1.599 122.079 120.400 0.134 0.000 2.349 84 D HA -0.049 4.591 4.640 0.001 0.000 0.224 84 D C 0.196 176.641 176.300 0.243 0.000 1.029 84 D CA 0.249 54.400 54.000 0.251 0.000 0.879 84 D CB -0.101 40.826 40.800 0.212 0.000 0.906 84 D HN 0.423 nan 8.370 nan 0.000 0.528 85 E N 0.857 121.131 120.200 0.124 0.000 2.406 85 E HA 0.285 4.635 4.350 0.001 0.000 0.258 85 E C -0.626 175.990 176.600 0.028 0.000 1.043 85 E CA -0.228 56.223 56.400 0.086 0.000 0.929 85 E CB 0.257 29.980 29.700 0.038 0.000 0.969 85 E HN 0.113 nan 8.360 nan 0.000 0.462 86 A N 4.338 127.160 122.820 0.003 0.000 2.515 86 A HA 0.415 4.736 4.320 0.001 0.000 0.292 86 A C -1.388 176.039 177.584 -0.263 0.000 1.065 86 A CA -0.853 51.058 52.037 -0.209 0.000 0.641 86 A CB 0.702 19.462 19.000 -0.400 0.000 1.306 86 A HN 0.555 nan 8.150 nan 0.000 0.441 87 I N 0.757 121.094 120.570 -0.387 0.000 2.359 87 I HA 0.426 4.597 4.170 0.001 0.000 0.294 87 I C -1.302 174.483 176.117 -0.553 0.000 0.987 87 I CA -0.351 60.725 61.300 -0.373 0.000 1.225 87 I CB 1.114 38.907 38.000 -0.344 0.000 1.366 87 I HN 0.565 nan 8.210 nan 0.000 0.466 88 Y N 5.690 125.881 120.300 -0.182 0.000 2.328 88 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 88 Y C -0.478 175.378 175.900 -0.073 0.000 0.966 88 Y CA -0.531 57.587 58.100 0.030 0.000 1.136 88 Y CB 1.099 39.668 38.460 0.181 0.000 1.170 88 Y HN 0.307 nan 8.280 nan 0.000 0.470 89 F N 2.730 122.903 119.950 0.371 0.000 2.443 89 F HA 0.558 5.085 4.527 -0.000 0.000 0.335 89 F C 0.385 176.263 175.800 0.130 0.000 1.104 89 F CA -1.120 57.035 58.000 0.258 0.000 1.013 89 F CB 0.998 40.139 39.000 0.235 0.000 1.136 89 F HN 0.544 nan 8.300 nan 0.000 0.470 90 c N 1.438 120.009 118.600 -0.049 0.000 2.349 90 c HA 1.004 5.574 4.570 0.001 0.000 0.361 90 c C -0.280 173.652 174.090 -0.264 0.000 1.189 90 c CA -0.638 55.314 56.329 -0.627 0.000 2.155 90 c CB 0.641 42.348 42.510 -1.338 0.000 2.336 90 c HN 1.103 nan 8.230 nan 0.000 0.540 91 A N 2.170 124.727 122.820 -0.438 0.000 2.520 91 A HA 0.833 5.154 4.320 0.001 0.000 0.298 91 A C -1.270 176.031 177.584 -0.471 0.000 1.051 91 A CA -0.565 51.157 52.037 -0.525 0.000 0.690 91 A CB 0.938 19.356 19.000 -0.969 0.000 1.281 91 A HN 1.042 nan 8.150 nan 0.000 0.402 92 L N 0.399 121.355 121.223 -0.444 0.000 2.381 92 L HA 0.562 4.902 4.340 0.001 0.000 0.268 92 L C -1.220 175.327 176.870 -0.539 0.000 0.997 92 L CA -0.471 54.123 54.840 -0.410 0.000 0.818 92 L CB 1.995 43.826 42.059 -0.381 0.000 1.310 92 L HN 0.839 nan 8.230 nan 0.000 0.416 93 W N 1.537 122.573 121.300 -0.441 0.000 2.365 93 W HA 0.497 5.158 4.660 0.002 0.000 0.316 93 W C -0.933 175.228 176.519 -0.598 0.000 1.164 93 W CA -0.018 57.105 57.345 -0.370 0.000 1.204 93 W CB 0.871 30.219 29.460 -0.187 0.000 1.213 93 W HN 0.206 nan 8.180 nan 0.000 0.539 94 Y N 1.510 121.755 120.300 -0.092 0.000 2.354 94 Y HA 0.247 4.798 4.550 0.001 0.000 0.330 94 Y C 0.515 176.247 175.900 -0.279 0.000 1.011 94 Y CA -1.716 56.258 58.100 -0.210 0.000 1.099 94 Y CB 1.674 39.942 38.460 -0.320 0.000 1.179 94 Y HN 0.456 nan 8.280 nan 0.000 0.442 95 S N 3.402 119.152 115.700 0.083 0.000 3.559 95 S HA -0.264 4.206 4.470 0.001 0.000 0.369 95 S C 0.270 174.970 174.600 0.167 0.000 0.987 95 S CA 1.043 59.313 58.200 0.117 0.000 1.187 95 S CB -1.261 62.043 63.200 0.173 0.000 0.914 95 S HN 0.917 nan 8.310 nan 0.000 0.480 96 N N 0.190 118.994 118.700 0.173 0.000 2.776 96 N HA -0.199 4.542 4.740 0.001 0.000 0.250 96 N C -0.275 175.544 175.510 0.514 0.000 1.112 96 N CA 1.814 55.017 53.050 0.254 0.000 0.733 96 N CB -1.659 36.888 38.487 0.100 0.000 1.097 96 N HN 1.076 nan 8.380 nan 0.000 0.558 97 H N -1.433 117.897 119.070 0.432 0.000 2.667 97 H HA 0.403 4.960 4.556 0.001 0.000 0.353 97 H C -0.693 174.608 175.328 -0.045 0.000 1.072 97 H CA -0.828 55.328 56.048 0.180 0.000 1.214 97 H CB 1.354 31.177 29.762 0.101 0.000 1.600 97 H HN -0.007 nan 8.280 nan 0.000 0.527 98 L N 4.038 125.017 121.223 -0.407 0.000 2.331 98 L HA 0.274 4.615 4.340 0.001 0.000 0.278 98 L C -0.632 176.015 176.870 -0.373 0.000 1.106 98 L CA -0.663 53.694 54.840 -0.805 0.000 0.824 98 L CB 1.337 42.747 42.059 -1.081 0.000 1.142 98 L HN 0.492 nan 8.230 nan 0.000 0.443 99 V N 5.010 124.713 119.914 -0.352 0.000 2.483 99 V HA 0.335 4.455 4.120 0.001 0.000 0.297 99 V C -0.324 175.624 176.094 -0.243 0.000 1.027 99 V CA -0.659 61.567 62.300 -0.124 0.000 0.855 99 V CB 1.689 33.579 31.823 0.111 0.000 0.995 99 V HN 0.417 nan 8.190 nan 0.000 0.424 100 F N 2.429 122.331 119.950 -0.081 0.000 2.399 100 F HA 0.612 5.140 4.527 0.000 0.000 0.342 100 F C 1.365 177.171 175.800 0.010 0.000 1.106 100 F CA 0.270 58.231 58.000 -0.065 0.000 1.196 100 F CB 1.086 40.029 39.000 -0.095 0.000 1.163 100 F HN 0.618 nan 8.300 nan 0.000 0.547 101 G N 0.976 109.907 108.800 0.217 0.000 2.667 101 G HA2 0.331 4.292 3.960 0.001 0.000 0.250 101 G HA3 0.331 4.292 3.960 0.001 0.000 0.250 101 G C 1.014 176.094 174.900 0.300 0.000 1.212 101 G CA -0.273 44.939 45.100 0.186 0.000 0.874 101 G HN 0.926 nan 8.290 nan 0.000 0.561 102 G N -1.314 107.612 108.800 0.210 0.000 2.744 102 G HA2 0.480 4.441 3.960 0.001 0.000 0.211 102 G HA3 0.480 4.441 3.960 0.001 0.000 0.211 102 G C 0.987 176.008 174.900 0.202 0.000 1.143 102 G CA 0.912 46.146 45.100 0.223 0.000 0.788 102 G HN 1.967 nan 8.290 nan 0.000 0.534 103 G N -1.542 107.289 108.800 0.051 0.000 2.705 103 G HA2 0.094 4.055 3.960 0.001 0.000 0.686 103 G HA3 0.094 4.055 3.960 0.001 0.000 0.686 103 G C -0.534 174.246 174.900 -0.201 0.000 1.285 103 G CA -0.359 44.469 45.100 -0.453 0.000 0.800 103 G HN 0.596 nan 8.290 nan 0.000 0.611 104 T N 1.874 116.333 114.554 -0.158 0.000 2.809 104 T HA 0.523 4.873 4.350 0.001 0.000 0.284 104 T C 0.145 174.840 174.700 -0.008 0.000 0.992 104 T CA -0.572 61.523 62.100 -0.009 0.000 0.957 104 T CB 1.598 70.527 68.868 0.101 0.000 0.942 104 T HN 0.722 nan 8.240 nan 0.000 0.439 105 K N 3.458 123.847 120.400 -0.019 0.000 2.310 105 K HA 0.380 4.701 4.320 0.001 0.000 0.290 105 K C -0.873 175.759 176.600 0.053 0.000 1.077 105 K CA -0.915 55.369 56.287 -0.005 0.000 0.922 105 K CB -0.041 32.444 32.500 -0.025 0.000 1.057 105 K HN 0.414 nan 8.250 nan 0.000 0.479 106 L N 4.554 125.851 121.223 0.123 0.000 2.260 106 L HA 0.400 4.740 4.340 0.001 0.000 0.289 106 L C -0.723 176.195 176.870 0.079 0.000 1.057 106 L CA 0.432 55.345 54.840 0.123 0.000 0.811 106 L CB 1.137 43.330 42.059 0.222 0.000 1.184 106 L HN 0.659 nan 8.230 nan 0.000 0.429 107 T N 4.637 119.215 114.554 0.040 0.000 2.795 107 T HA 0.506 4.856 4.350 0.001 0.000 0.282 107 T C -0.517 174.194 174.700 0.019 0.000 0.980 107 T CA -0.339 61.775 62.100 0.024 0.000 1.012 107 T CB 1.194 70.069 68.868 0.011 0.000 0.936 107 T HN 0.318 nan 8.240 nan 0.000 0.457 108 V N 5.546 125.470 119.914 0.018 0.000 2.313 108 V HA 0.323 4.443 4.120 0.001 0.000 0.278 108 V C 0.041 176.137 176.094 0.002 0.000 1.017 108 V CA -0.725 61.580 62.300 0.008 0.000 0.823 108 V CB 1.025 32.856 31.823 0.013 0.000 1.010 108 V HN 0.767 nan 8.190 nan 0.000 0.443 109 L N 5.967 127.189 121.223 -0.003 0.000 2.356 109 L HA 0.678 5.019 4.340 0.001 0.000 0.282 109 L C 0.967 177.834 176.870 -0.005 0.000 1.132 109 L CA 0.422 55.260 54.840 -0.003 0.000 0.923 109 L CB 0.029 42.086 42.059 -0.004 0.000 1.278 109 L HN 0.965 nan 8.230 nan 0.000 0.436 110 G N 0.000 108.798 108.800 -0.003 0.000 5.446 110 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 110 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 110 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925