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 1oax_1_N DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PRHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.450 177.584 -0.224 0.000 1.274 2 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 2 A CB 0.000 18.366 19.000 -1.057 0.000 0.831 3 V N 2.374 122.228 119.914 -0.100 0.000 2.540 3 V HA 0.597 4.718 4.120 0.002 0.000 0.302 3 V C -0.279 175.848 176.094 0.055 0.000 1.035 3 V CA -0.634 61.665 62.300 -0.003 0.000 0.873 3 V CB 1.870 33.695 31.823 0.004 0.000 0.992 3 V HN 0.830 nan 8.190 nan 0.000 0.428 4 V N 3.908 123.875 119.914 0.090 0.000 2.370 4 V HA 0.486 4.607 4.120 0.002 0.000 0.283 4 V C 0.245 176.392 176.094 0.088 0.000 1.023 4 V CA -0.228 62.131 62.300 0.099 0.000 0.857 4 V CB 1.793 33.675 31.823 0.100 0.000 0.985 4 V HN 0.949 nan 8.190 nan 0.000 0.443 5 T N 5.780 120.380 114.554 0.078 0.000 2.823 5 T HA 0.584 4.935 4.350 0.002 0.000 0.279 5 T C -0.422 174.330 174.700 0.087 0.000 0.998 5 T CA -0.527 61.621 62.100 0.079 0.000 0.994 5 T CB 1.522 70.430 68.868 0.067 0.000 0.960 5 T HN 0.711 nan 8.240 nan 0.000 0.448 6 Q N 1.193 121.051 119.800 0.097 0.000 2.445 6 Q HA 0.466 4.807 4.340 0.002 0.000 0.281 6 Q C -0.797 175.261 176.000 0.097 0.000 1.101 6 Q CA -1.178 54.694 55.803 0.116 0.000 0.833 6 Q CB 1.635 30.453 28.738 0.134 0.000 1.416 6 Q HN 0.500 nan 8.270 nan 0.000 0.451 7 E N 0.491 120.752 120.200 0.101 0.000 2.413 7 E HA -0.035 4.315 4.350 0.002 0.000 0.263 7 E C 0.437 177.076 176.600 0.065 0.000 1.015 7 E CA 0.222 56.666 56.400 0.073 0.000 0.916 7 E CB 0.860 30.599 29.700 0.065 0.000 0.947 7 E HN 0.538 nan 8.360 nan 0.000 0.440 8 S N 2.186 117.916 115.700 0.051 0.000 2.355 8 S HA 0.028 4.499 4.470 0.002 0.000 0.222 8 S C 0.302 174.923 174.600 0.036 0.000 1.031 8 S CA 0.973 59.199 58.200 0.043 0.000 0.993 8 S CB 0.128 63.351 63.200 0.039 0.000 0.859 8 S HN 0.599 nan 8.310 nan 0.000 0.453 9 A N -0.006 122.835 122.820 0.035 0.000 2.540 9 A HA 0.678 4.999 4.320 0.002 0.000 0.297 9 A C -1.605 175.996 177.584 0.028 0.000 1.056 9 A CA -0.711 51.345 52.037 0.032 0.000 0.700 9 A CB 0.972 19.988 19.000 0.027 0.000 1.280 9 A HN 0.358 nan 8.150 nan 0.000 0.398 10 L N 1.104 122.343 121.223 0.027 0.000 2.401 10 L HA 0.702 5.043 4.340 0.002 0.000 0.266 10 L C -0.214 176.662 176.870 0.009 0.000 0.991 10 L CA -0.624 54.224 54.840 0.013 0.000 0.818 10 L CB 2.760 44.820 42.059 0.001 0.000 1.321 10 L HN 0.715 nan 8.230 nan 0.000 0.413 11 T N 0.367 114.921 114.554 0.001 0.000 2.855 11 T HA 0.595 4.946 4.350 0.002 0.000 0.281 11 T C -0.373 174.319 174.700 -0.013 0.000 1.007 11 T CA -0.332 61.767 62.100 -0.001 0.000 1.009 11 T CB 1.989 70.857 68.868 0.000 0.000 0.983 11 T HN 0.645 nan 8.240 nan 0.000 0.455 12 T N 0.858 115.402 114.554 -0.016 0.000 2.812 12 T HA 0.634 4.985 4.350 0.002 0.000 0.294 12 T C -0.871 173.816 174.700 -0.021 0.000 1.159 12 T CA -0.481 61.603 62.100 -0.026 0.000 1.008 12 T CB 1.601 70.443 68.868 -0.044 0.000 1.289 12 T HN 0.474 nan 8.240 nan 0.000 0.514 13 S N 1.918 117.602 115.700 -0.026 0.000 2.681 13 S HA 0.704 5.175 4.470 0.002 0.000 0.299 13 S C -2.631 171.951 174.600 -0.029 0.000 1.113 13 S CA -1.116 57.071 58.200 -0.022 0.000 1.013 13 S CB 1.440 64.627 63.200 -0.021 0.000 1.076 13 S HN 0.570 nan 8.310 nan 0.000 0.534 14 P HA 0.253 nan 4.420 nan 0.000 0.268 14 P C 0.814 178.092 177.300 -0.036 0.000 1.204 14 P CA 0.761 63.843 63.100 -0.029 0.000 0.768 14 P CB 0.297 31.985 31.700 -0.019 0.000 0.842 15 G N 1.026 109.797 108.800 -0.048 0.000 2.253 15 G HA2 -0.205 3.756 3.960 0.002 0.000 0.251 15 G HA3 -0.205 3.756 3.960 0.002 0.000 0.251 15 G C 0.344 175.209 174.900 -0.059 0.000 0.998 15 G CA -0.159 44.910 45.100 -0.052 0.000 0.621 15 G HN 0.505 nan 8.290 nan 0.000 0.524 16 E N 0.703 120.867 120.200 -0.059 0.000 2.342 16 E HA 0.548 4.899 4.350 0.002 0.000 0.257 16 E C 0.097 176.647 176.600 -0.084 0.000 1.150 16 E CA 0.115 56.478 56.400 -0.062 0.000 0.926 16 E CB 0.592 30.261 29.700 -0.052 0.000 1.074 16 E HN 0.168 nan 8.360 nan 0.000 0.449 17 T N 0.521 115.025 114.554 -0.082 0.000 2.794 17 T HA 0.433 4.784 4.350 0.002 0.000 0.280 17 T C -0.695 173.945 174.700 -0.101 0.000 0.987 17 T CA -0.499 61.540 62.100 -0.102 0.000 0.993 17 T CB 1.108 69.922 68.868 -0.091 0.000 0.939 17 T HN 0.164 nan 8.240 nan 0.000 0.449 18 V N 3.634 123.470 119.914 -0.129 0.000 2.686 18 V HA 0.654 4.775 4.120 0.002 0.000 0.306 18 V C -0.815 175.186 176.094 -0.155 0.000 1.065 18 V CA -0.360 61.865 62.300 -0.124 0.000 0.894 18 V CB 2.387 34.137 31.823 -0.121 0.000 1.004 18 V HN 0.951 nan 8.190 nan 0.000 0.424 19 T N 7.963 122.442 114.554 -0.125 0.000 2.770 19 T HA 0.647 4.998 4.350 0.002 0.000 0.283 19 T C -0.669 173.962 174.700 -0.116 0.000 0.988 19 T CA -0.231 61.786 62.100 -0.138 0.000 0.957 19 T CB 1.103 69.914 68.868 -0.095 0.000 0.930 19 T HN 0.425 nan 8.240 nan 0.000 0.443 20 L N 3.625 124.744 121.223 -0.174 0.000 2.343 20 L HA 0.674 5.015 4.340 0.002 0.000 0.275 20 L C 0.975 177.874 176.870 0.048 0.000 1.056 20 L CA -0.278 54.522 54.840 -0.067 0.000 0.804 20 L CB 1.510 43.504 42.059 -0.108 0.000 1.203 20 L HN 0.796 nan 8.230 nan 0.000 0.440 21 T N -1.769 112.916 114.554 0.219 0.000 2.924 21 T HA 0.619 4.970 4.350 0.002 0.000 0.291 21 T C -0.876 174.048 174.700 0.374 0.000 1.045 21 T CA -0.785 61.492 62.100 0.295 0.000 1.015 21 T CB 1.652 70.611 68.868 0.152 0.000 1.103 21 T HN 0.612 nan 8.240 nan 0.000 0.496 22 c N 2.402 121.186 118.600 0.307 0.000 2.442 22 c HA 0.768 5.338 4.570 0.002 0.000 0.335 22 c C -0.220 173.929 174.090 0.097 0.000 1.134 22 c CA -0.623 55.790 56.329 0.140 0.000 1.344 22 c CB -0.105 42.397 42.510 -0.012 0.000 1.956 22 c HN 1.138 nan 8.230 nan 0.000 0.438 23 R N 3.885 124.432 120.500 0.078 0.000 2.589 23 R HA 0.695 5.036 4.340 0.002 0.000 0.293 23 R C -0.550 175.794 176.300 0.073 0.000 0.963 23 R CA -0.030 56.112 56.100 0.071 0.000 0.905 23 R CB 1.664 32.005 30.300 0.069 0.000 1.144 23 R HN 0.712 nan 8.270 nan 0.000 0.459 24 S N 1.174 116.922 115.700 0.080 0.000 2.525 24 S HA 0.133 4.604 4.470 0.002 0.000 0.290 24 S C 1.054 175.706 174.600 0.087 0.000 1.152 24 S CA -0.315 57.959 58.200 0.124 0.000 1.072 24 S CB 1.508 64.805 63.200 0.162 0.000 1.027 24 S HN 0.766 nan 8.310 nan 0.000 0.500 25 S N 2.610 118.351 115.700 0.068 0.000 2.406 25 S HA -0.113 4.358 4.470 0.002 0.000 0.228 25 S C 1.792 176.403 174.600 0.019 0.000 1.020 25 S CA 1.423 59.638 58.200 0.025 0.000 0.965 25 S CB -1.240 61.955 63.200 -0.008 0.000 0.798 25 S HN 0.944 nan 8.310 nan 0.000 0.488 26 T N -1.884 112.688 114.554 0.029 0.000 3.118 26 T HA 0.503 4.854 4.350 0.002 0.000 0.260 26 T C 1.096 175.822 174.700 0.043 0.000 1.139 26 T CA 0.594 62.709 62.100 0.025 0.000 1.085 26 T CB -0.453 68.433 68.868 0.030 0.000 0.934 26 T HN 1.108 nan 8.240 nan 0.000 0.518 27 G N 0.560 109.391 108.800 0.053 0.000 2.302 27 G HA2 0.415 4.376 3.960 0.002 0.000 0.264 27 G HA3 0.415 4.376 3.960 0.002 0.000 0.264 27 G C -0.736 174.190 174.900 0.044 0.000 1.335 27 G CA -0.453 44.672 45.100 0.041 0.000 0.982 27 G HN 0.761 nan 8.290 nan 0.000 0.473 28 A N -0.685 122.154 122.820 0.031 0.000 2.462 28 A HA 0.569 4.890 4.320 0.002 0.000 0.243 28 A C 0.716 178.311 177.584 0.017 0.000 1.076 28 A CA 0.345 52.396 52.037 0.024 0.000 0.773 28 A CB 0.354 19.364 19.000 0.015 0.000 1.010 28 A HN 1.708 nan 8.150 nan 0.000 0.493 29 V N 2.847 122.769 119.914 0.012 0.000 2.555 29 V HA 0.440 4.561 4.120 0.002 0.000 0.286 29 V C 1.013 177.089 176.094 -0.031 0.000 1.044 29 V CA 0.524 62.815 62.300 -0.015 0.000 1.026 29 V CB 0.740 32.562 31.823 -0.002 0.000 0.981 29 V HN 1.163 nan 8.190 nan 0.000 0.480 30 T N -0.155 114.359 114.554 -0.067 0.000 2.910 30 T HA 0.310 4.661 4.350 0.002 0.000 0.287 30 T C 1.232 175.841 174.700 -0.151 0.000 1.050 30 T CA 0.131 62.180 62.100 -0.085 0.000 1.011 30 T CB 1.518 70.341 68.868 -0.075 0.000 1.195 30 T HN 0.717 nan 8.240 nan 0.000 0.540 31 T N -0.961 113.484 114.554 -0.180 0.000 2.881 31 T HA -0.121 4.230 4.350 0.002 0.000 0.270 31 T C 2.025 176.338 174.700 -0.644 0.000 1.068 31 T CA 1.449 63.363 62.100 -0.310 0.000 1.131 31 T CB -1.057 67.673 68.868 -0.230 0.000 0.871 31 T HN 0.797 nan 8.240 nan 0.000 0.479 32 S N 1.554 116.984 115.700 -0.449 0.000 2.555 32 S HA 0.005 4.476 4.470 0.002 0.000 0.230 32 S C 1.546 176.009 174.600 -0.228 0.000 0.978 32 S CA 0.621 58.565 58.200 -0.427 0.000 0.934 32 S CB -0.800 62.345 63.200 -0.091 0.000 0.766 32 S HN 0.699 nan 8.310 nan 0.000 0.533 33 N N 0.207 118.762 118.700 -0.242 0.000 2.422 33 N HA 0.145 4.886 4.740 0.002 0.000 0.181 33 N C -0.848 174.680 175.510 0.030 0.000 1.080 33 N CA -0.011 52.968 53.050 -0.119 0.000 0.893 33 N CB -0.343 38.002 38.487 -0.236 0.000 0.973 33 N HN 0.351 nan 8.380 nan 0.000 0.456 34 Y N -0.151 120.130 120.300 -0.031 0.000 2.981 34 Y HA -0.294 4.257 4.550 0.001 0.000 0.204 34 Y C 0.485 176.357 175.900 -0.048 0.000 1.265 34 Y CA -0.286 57.790 58.100 -0.041 0.000 0.941 34 Y CB -2.285 36.122 38.460 -0.089 0.000 1.254 34 Y HN 0.053 nan 8.280 nan 0.000 0.469 35 A N 1.338 124.180 122.820 0.036 0.000 2.567 35 A HA 0.152 4.473 4.320 0.002 0.000 0.240 35 A C 0.575 178.163 177.584 0.006 0.000 1.053 35 A CA 0.082 52.103 52.037 -0.026 0.000 0.755 35 A CB 0.135 19.155 19.000 0.032 0.000 0.978 35 A HN 0.638 nan 8.150 nan 0.000 0.507 36 N N 0.794 119.407 118.700 -0.145 0.000 2.384 36 N HA 0.542 5.283 4.740 0.002 0.000 0.301 36 N C -1.591 173.780 175.510 -0.230 0.000 1.133 36 N CA -0.115 52.902 53.050 -0.055 0.000 0.853 36 N CB 1.405 39.865 38.487 -0.045 0.000 1.241 36 N HN 0.719 nan 8.380 nan 0.000 0.502 37 W N 0.845 122.225 121.300 0.133 0.000 2.781 37 W HA 0.499 5.160 4.660 0.001 0.000 0.333 37 W C -0.826 175.809 176.519 0.193 0.000 1.047 37 W CA -0.543 56.914 57.345 0.187 0.000 1.236 37 W CB 1.310 30.871 29.460 0.168 0.000 1.394 37 W HN -0.029 nan 8.180 nan 0.000 0.466 38 V N 2.881 123.073 119.914 0.463 0.000 2.735 38 V HA 0.455 4.576 4.120 0.002 0.000 0.310 38 V C -0.548 175.733 176.094 0.312 0.000 1.061 38 V CA -1.130 61.393 62.300 0.370 0.000 0.913 38 V CB 1.922 34.004 31.823 0.431 0.000 1.005 38 V HN 0.515 nan 8.190 nan 0.000 0.428 39 Q N 2.634 122.491 119.800 0.095 0.000 2.312 39 Q HA 0.506 4.847 4.340 0.002 0.000 0.263 39 Q C -1.008 174.830 176.000 -0.271 0.000 0.995 39 Q CA -0.480 55.172 55.803 -0.252 0.000 0.853 39 Q CB 2.073 30.578 28.738 -0.390 0.000 1.300 39 Q HN 0.842 nan 8.270 nan 0.000 0.448 40 E N 3.897 123.838 120.200 -0.433 0.000 2.185 40 E HA 0.296 4.647 4.350 0.002 0.000 0.261 40 E C -1.177 175.166 176.600 -0.429 0.000 0.879 40 E CA -0.513 55.487 56.400 -0.666 0.000 0.756 40 E CB 1.050 30.320 29.700 -0.717 0.000 1.152 40 E HN 0.421 nan 8.360 nan 0.000 0.416 41 K N 4.046 124.236 120.400 -0.350 0.000 2.166 41 K HA 0.461 4.782 4.320 0.002 0.000 0.245 41 K C -2.431 174.067 176.600 -0.170 0.000 0.967 41 K CA -2.139 54.025 56.287 -0.205 0.000 0.863 41 K CB 1.295 33.711 32.500 -0.140 0.000 1.107 41 K HN 0.410 nan 8.250 nan 0.000 0.436 42 P HA -0.021 nan 4.420 nan 0.000 0.266 42 P C -0.357 176.871 177.300 -0.120 0.000 1.193 42 P CA 0.222 63.252 63.100 -0.116 0.000 0.770 42 P CB 0.354 32.004 31.700 -0.083 0.000 0.836 43 R N 0.779 121.172 120.500 -0.178 0.000 3.762 43 R HA -0.173 4.168 4.340 0.002 0.000 0.328 43 R C 0.116 176.379 176.300 -0.061 0.000 1.164 43 R CA 0.778 56.778 56.100 -0.165 0.000 0.861 43 R CB -3.491 26.764 30.300 -0.074 0.000 1.408 43 R HN 0.882 nan 8.270 nan 0.000 0.502 44 H N -1.818 117.241 119.070 -0.019 0.000 2.770 44 H HA -0.199 4.359 4.556 0.002 0.000 0.309 44 H C -0.413 174.957 175.328 0.069 0.000 1.206 44 H CA 0.428 56.508 56.048 0.053 0.000 1.147 44 H CB -0.536 29.319 29.762 0.156 0.000 1.422 44 H HN -0.045 nan 8.280 nan 0.000 0.420 45 L N 1.394 122.617 121.223 0.001 0.000 2.268 45 L HA 0.294 4.635 4.340 0.002 0.000 0.289 45 L C 0.156 176.947 176.870 -0.133 0.000 1.064 45 L CA 0.383 55.224 54.840 0.003 0.000 0.824 45 L CB -0.345 41.696 42.059 -0.030 0.000 1.202 45 L HN 0.135 nan 8.230 nan 0.000 0.433 46 F N 1.652 121.613 119.950 0.019 0.000 2.422 46 F HA 0.633 5.161 4.527 0.002 0.000 0.333 46 F C 0.634 176.435 175.800 0.002 0.000 1.095 46 F CA -0.286 57.720 58.000 0.010 0.000 1.038 46 F CB 2.006 41.004 39.000 -0.002 0.000 1.156 46 F HN 0.266 nan 8.300 nan 0.000 0.483 47 T N 1.627 116.273 114.554 0.152 0.000 3.109 47 T HA 0.422 4.773 4.350 0.002 0.000 0.311 47 T C -0.099 174.656 174.700 0.092 0.000 1.011 47 T CA -0.926 61.221 62.100 0.079 0.000 1.026 47 T CB 1.385 70.249 68.868 -0.007 0.000 1.047 47 T HN 0.864 nan 8.240 nan 0.000 0.448 48 G N 2.120 110.978 108.800 0.097 0.000 2.365 48 G HA2 0.459 4.420 3.960 0.002 0.000 0.249 48 G HA3 0.459 4.420 3.960 0.002 0.000 0.249 48 G C 0.609 175.545 174.900 0.060 0.000 1.288 48 G CA -0.301 44.861 45.100 0.105 0.000 0.887 48 G HN 0.733 nan 8.290 nan 0.000 0.524 49 L N 2.096 123.369 121.223 0.084 0.000 2.379 49 L HA 0.453 4.794 4.340 0.002 0.000 0.190 49 L C 0.693 177.622 176.870 0.098 0.000 1.111 49 L CA 0.463 55.317 54.840 0.024 0.000 0.820 49 L CB 0.042 42.076 42.059 -0.042 0.000 1.046 49 L HN 0.356 nan 8.230 nan 0.000 0.485 50 I N -0.613 120.073 120.570 0.193 0.000 2.656 50 I HA 0.531 4.702 4.170 0.002 0.000 0.292 50 I C -0.568 175.687 176.117 0.231 0.000 1.144 50 I CA -0.485 60.943 61.300 0.212 0.000 1.038 50 I CB 2.305 40.455 38.000 0.249 0.000 1.244 50 I HN 0.023 nan 8.210 nan 0.000 0.420 51 G N 2.044 110.941 108.800 0.161 0.000 2.680 51 G HA2 0.542 4.503 3.960 0.002 0.000 0.290 51 G HA3 0.542 4.503 3.960 0.002 0.000 0.290 51 G C 0.262 175.245 174.900 0.137 0.000 1.355 51 G CA -0.342 44.837 45.100 0.132 0.000 0.903 51 G HN 1.026 nan 8.290 nan 0.000 0.474 52 G N -0.783 108.116 108.800 0.165 0.000 2.305 52 G HA2 0.035 3.996 3.960 0.002 0.000 0.287 52 G HA3 0.035 3.996 3.960 0.002 0.000 0.287 52 G C 1.052 176.037 174.900 0.141 0.000 1.036 52 G CA 1.386 46.633 45.100 0.245 0.000 0.887 52 G HN 2.072 nan 8.290 nan 0.000 0.505 53 T N -2.246 112.390 114.554 0.136 0.000 13.126 53 T HA -0.387 3.964 4.350 0.002 0.000 0.416 53 T C 1.419 176.212 174.700 0.155 0.000 1.468 53 T CA 2.480 64.660 62.100 0.132 0.000 2.402 53 T CB -1.427 67.470 68.868 0.048 0.000 2.777 53 T HN 1.946 nan 8.240 nan 0.000 0.620 54 N N 1.087 119.854 118.700 0.112 0.000 2.082 54 N HA 0.240 4.980 4.740 0.002 0.000 0.228 54 N C -0.645 174.912 175.510 0.079 0.000 1.341 54 N CA -0.320 52.781 53.050 0.085 0.000 0.873 54 N CB 0.246 38.765 38.487 0.053 0.000 1.137 54 N HN 0.444 nan 8.380 nan 0.000 0.505 55 N N 0.934 119.687 118.700 0.089 0.000 2.414 55 N HA 0.213 4.954 4.740 0.002 0.000 0.256 55 N C -0.874 174.685 175.510 0.080 0.000 1.029 55 N CA -0.544 52.550 53.050 0.073 0.000 0.948 55 N CB 0.987 39.512 38.487 0.065 0.000 1.102 55 N HN 0.107 nan 8.380 nan 0.000 0.496 56 R N 1.526 122.069 120.500 0.072 0.000 2.490 56 R HA 0.374 4.715 4.340 0.002 0.000 0.280 56 R C 0.116 176.451 176.300 0.059 0.000 1.077 56 R CA -0.511 55.634 56.100 0.075 0.000 1.065 56 R CB 0.727 31.073 30.300 0.078 0.000 1.003 56 R HN 0.549 nan 8.270 nan 0.000 0.470 57 A N 5.108 127.962 122.820 0.057 0.000 2.425 57 A HA 0.249 4.570 4.320 0.002 0.000 0.242 57 A C -2.023 175.584 177.584 0.040 0.000 1.077 57 A CA -1.166 50.896 52.037 0.043 0.000 0.781 57 A CB -0.201 18.823 19.000 0.041 0.000 1.020 57 A HN 0.431 nan 8.150 nan 0.000 0.494 58 P HA 0.270 nan 4.420 nan 0.000 0.265 58 P C 1.045 178.365 177.300 0.033 0.000 1.193 58 P CA 1.726 64.844 63.100 0.031 0.000 0.765 58 P CB 0.637 32.351 31.700 0.023 0.000 0.823 59 G N 1.294 110.117 108.800 0.038 0.000 2.253 59 G HA2 -0.241 3.719 3.960 0.002 0.000 0.251 59 G HA3 -0.241 3.719 3.960 0.002 0.000 0.251 59 G C 0.156 175.089 174.900 0.055 0.000 0.998 59 G CA -0.072 45.053 45.100 0.041 0.000 0.621 59 G HN 0.549 nan 8.290 nan 0.000 0.524 60 V N 3.250 123.199 119.914 0.058 0.000 2.521 60 V HA 0.338 4.459 4.120 0.002 0.000 0.286 60 V C -1.092 175.089 176.094 0.144 0.000 1.034 60 V CA -0.836 61.509 62.300 0.075 0.000 1.045 60 V CB 0.920 32.770 31.823 0.045 0.000 0.974 60 V HN 0.199 nan 8.190 nan 0.000 0.480 61 P HA 0.004 nan 4.420 nan 0.000 0.264 61 P C 0.489 177.927 177.300 0.229 0.000 1.179 61 P CA 0.245 63.488 63.100 0.238 0.000 0.763 61 P CB 0.597 32.495 31.700 0.331 0.000 0.806 62 A N 4.247 127.132 122.820 0.109 0.000 2.168 62 A HA -0.153 4.168 4.320 0.002 0.000 0.215 62 A C 1.949 179.543 177.584 0.017 0.000 1.152 62 A CA 0.935 53.012 52.037 0.067 0.000 0.716 62 A CB -0.765 18.255 19.000 0.033 0.000 0.794 62 A HN 0.669 nan 8.150 nan 0.000 0.465 63 R N -1.423 119.046 120.500 -0.051 0.000 2.189 63 R HA 0.029 4.370 4.340 0.002 0.000 0.218 63 R C -0.457 175.662 176.300 -0.300 0.000 1.074 63 R CA 0.422 56.398 56.100 -0.207 0.000 0.991 63 R CB -0.495 29.617 30.300 -0.313 0.000 0.883 63 R HN 0.331 nan 8.270 nan 0.000 0.457 64 F N 2.482 122.406 119.950 -0.044 0.000 2.445 64 F HA 0.219 4.746 4.527 0.001 0.000 0.359 64 F C 0.540 176.297 175.800 -0.072 0.000 1.101 64 F CA -0.255 57.702 58.000 -0.072 0.000 1.177 64 F CB 1.273 40.260 39.000 -0.022 0.000 1.110 64 F HN 0.104 nan 8.300 nan 0.000 0.522 65 S N 2.165 117.882 115.700 0.027 0.000 2.595 65 S HA 0.931 5.402 4.470 0.002 0.000 0.281 65 S C -0.581 173.977 174.600 -0.070 0.000 1.117 65 S CA -0.732 57.465 58.200 -0.004 0.000 0.873 65 S CB 1.903 65.088 63.200 -0.024 0.000 1.108 65 S HN 0.834 nan 8.310 nan 0.000 0.477 66 G N 0.336 109.118 108.800 -0.031 0.000 2.482 66 G HA2 0.752 4.713 3.960 0.002 0.000 0.317 66 G HA3 0.752 4.713 3.960 0.002 0.000 0.317 66 G C -0.658 174.248 174.900 0.011 0.000 1.241 66 G CA -0.369 44.712 45.100 -0.031 0.000 0.967 66 G HN 1.731 nan 8.290 nan 0.000 0.482 67 S N -0.069 115.648 115.700 0.028 0.000 2.636 67 S HA 0.604 5.075 4.470 0.002 0.000 0.266 67 S C -1.400 173.234 174.600 0.058 0.000 1.147 67 S CA -0.927 57.293 58.200 0.032 0.000 0.815 67 S CB 0.940 64.141 63.200 0.002 0.000 1.119 67 S HN 0.603 nan 8.310 nan 0.000 0.470 68 L N 1.376 122.622 121.223 0.039 0.000 2.272 68 L HA 0.597 4.938 4.340 0.002 0.000 0.289 68 L C -0.957 175.930 176.870 0.027 0.000 1.032 68 L CA -0.657 54.208 54.840 0.041 0.000 0.810 68 L CB 1.064 43.137 42.059 0.023 0.000 1.205 68 L HN 0.591 nan 8.230 nan 0.000 0.422 69 I N 2.811 123.402 120.570 0.034 0.000 2.389 69 I HA 0.480 4.651 4.170 0.002 0.000 0.288 69 I C 1.007 177.140 176.117 0.026 0.000 0.999 69 I CA -0.239 61.075 61.300 0.022 0.000 1.129 69 I CB 1.569 39.579 38.000 0.016 0.000 1.288 69 I HN 0.847 nan 8.210 nan 0.000 0.444 70 G N 6.045 114.856 108.800 0.018 0.000 2.629 70 G HA2 -0.361 3.600 3.960 0.002 0.000 0.313 70 G HA3 -0.361 3.600 3.960 0.002 0.000 0.313 70 G C 0.474 175.387 174.900 0.022 0.000 1.217 70 G CA 0.735 45.846 45.100 0.018 0.000 0.994 70 G HN 0.695 nan 8.290 nan 0.000 0.549 71 N N 1.736 120.452 118.700 0.027 0.000 2.270 71 N HA 0.224 4.965 4.740 0.002 0.000 0.198 71 N C 0.435 175.969 175.510 0.039 0.000 1.117 71 N CA 0.729 53.796 53.050 0.029 0.000 0.845 71 N CB 0.607 39.111 38.487 0.028 0.000 0.980 71 N HN 0.671 nan 8.380 nan 0.000 0.486 72 K N 0.114 120.545 120.400 0.051 0.000 2.340 72 K HA 0.713 5.034 4.320 0.002 0.000 0.244 72 K C -0.662 175.998 176.600 0.101 0.000 0.973 72 K CA -0.972 55.362 56.287 0.077 0.000 0.828 72 K CB 2.353 34.909 32.500 0.093 0.000 1.226 72 K HN -0.041 nan 8.250 nan 0.000 0.437 73 A N 0.932 123.840 122.820 0.146 0.000 2.340 73 A HA 0.663 4.984 4.320 0.002 0.000 0.268 73 A C -0.682 177.120 177.584 0.362 0.000 1.100 73 A CA -0.303 51.876 52.037 0.237 0.000 0.803 73 A CB 0.540 19.699 19.000 0.265 0.000 1.043 73 A HN 0.706 nan 8.150 nan 0.000 0.488 74 A N 1.264 124.246 122.820 0.271 0.000 2.393 74 A HA 0.617 4.938 4.320 0.002 0.000 0.306 74 A C -1.117 176.288 177.584 -0.299 0.000 1.050 74 A CA -0.470 51.608 52.037 0.069 0.000 0.724 74 A CB 1.140 20.139 19.000 -0.003 0.000 1.248 74 A HN 1.497 nan 8.150 nan 0.000 0.424 75 L N 2.110 122.822 121.223 -0.851 0.000 2.265 75 L HA 0.652 4.993 4.340 0.002 0.000 0.289 75 L C -0.222 176.342 176.870 -0.510 0.000 1.033 75 L CA 0.478 54.717 54.840 -1.002 0.000 0.814 75 L CB 1.299 42.316 42.059 -1.736 0.000 1.203 75 L HN 0.622 nan 8.230 nan 0.000 0.423 76 T N 6.574 120.934 114.554 -0.323 0.000 2.829 76 T HA 0.581 4.932 4.350 0.002 0.000 0.282 76 T C -0.050 174.501 174.700 -0.247 0.000 0.990 76 T CA -0.114 61.843 62.100 -0.238 0.000 1.028 76 T CB 0.804 69.573 68.868 -0.164 0.000 0.951 76 T HN 0.425 nan 8.240 nan 0.000 0.460 77 I N 3.113 123.514 120.570 -0.282 0.000 2.354 77 I HA 0.247 4.418 4.170 0.002 0.000 0.286 77 I C 0.143 176.086 176.117 -0.290 0.000 1.007 77 I CA -0.651 60.416 61.300 -0.388 0.000 1.167 77 I CB 1.371 39.099 38.000 -0.453 0.000 1.320 77 I HN 0.503 nan 8.210 nan 0.000 0.458 78 T N 4.663 119.055 114.554 -0.270 0.000 2.891 78 T HA 0.457 4.808 4.350 0.002 0.000 0.315 78 T C 0.605 175.199 174.700 -0.176 0.000 1.054 78 T CA -0.406 61.584 62.100 -0.183 0.000 0.958 78 T CB 0.666 69.449 68.868 -0.140 0.000 1.008 78 T HN 1.022 nan 8.240 nan 0.000 0.521 79 G N 2.658 111.367 108.800 -0.151 0.000 2.756 79 G HA2 0.108 4.069 3.960 0.002 0.000 0.272 79 G HA3 0.108 4.069 3.960 0.002 0.000 0.272 79 G C 0.114 174.926 174.900 -0.148 0.000 1.128 79 G CA -0.639 44.385 45.100 -0.127 0.000 1.145 79 G HN 1.093 nan 8.290 nan 0.000 0.545 80 A N 1.394 124.131 122.820 -0.139 0.000 2.511 80 A HA 0.564 4.885 4.320 0.002 0.000 0.242 80 A C 0.669 178.206 177.584 -0.079 0.000 1.069 80 A CA 0.428 52.386 52.037 -0.131 0.000 0.763 80 A CB 0.387 19.326 19.000 -0.101 0.000 1.001 80 A HN 0.632 nan 8.150 nan 0.000 0.498 81 Q N 0.694 120.461 119.800 -0.056 0.000 2.248 81 Q HA 0.325 4.665 4.340 0.002 0.000 0.263 81 Q C 1.444 177.453 176.000 0.016 0.000 1.007 81 Q CA 0.263 56.057 55.803 -0.015 0.000 0.877 81 Q CB 1.307 30.045 28.738 0.000 0.000 1.315 81 Q HN 0.943 nan 8.270 nan 0.000 0.454 82 T N -2.088 112.476 114.554 0.017 0.000 2.833 82 T HA -0.173 4.178 4.350 0.002 0.000 0.269 82 T C 1.161 175.887 174.700 0.042 0.000 1.054 82 T CA 1.597 63.711 62.100 0.024 0.000 1.135 82 T CB 0.024 68.900 68.868 0.015 0.000 0.869 82 T HN 0.683 nan 8.240 nan 0.000 0.466 83 E N 1.449 121.680 120.200 0.051 0.000 2.347 83 E HA -0.135 4.216 4.350 0.002 0.000 0.196 83 E C 0.907 177.576 176.600 0.114 0.000 1.008 83 E CA 0.968 57.407 56.400 0.066 0.000 0.852 83 E CB -0.403 29.336 29.700 0.064 0.000 0.783 83 E HN 0.472 nan 8.360 nan 0.000 0.505 84 D N 1.688 122.180 120.400 0.153 0.000 2.347 84 D HA -0.073 4.568 4.640 0.002 0.000 0.215 84 D C 0.375 176.841 176.300 0.276 0.000 0.976 84 D CA 0.378 54.548 54.000 0.284 0.000 0.884 84 D CB -0.238 40.715 40.800 0.255 0.000 0.915 84 D HN 0.426 nan 8.370 nan 0.000 0.526 85 E N 0.704 120.995 120.200 0.150 0.000 2.491 85 E HA 0.236 4.587 4.350 0.002 0.000 0.250 85 E C -0.514 176.136 176.600 0.083 0.000 1.061 85 E CA -0.227 56.245 56.400 0.119 0.000 0.942 85 E CB 0.150 29.886 29.700 0.060 0.000 0.957 85 E HN 0.126 nan 8.360 nan 0.000 0.480 86 A N 4.273 127.154 122.820 0.101 0.000 2.410 86 A HA 0.409 4.730 4.320 0.002 0.000 0.300 86 A C -1.408 176.116 177.584 -0.100 0.000 1.077 86 A CA -0.872 51.118 52.037 -0.078 0.000 0.610 86 A CB 0.606 19.452 19.000 -0.256 0.000 1.371 86 A HN 0.534 nan 8.150 nan 0.000 0.510 87 I N 0.764 121.179 120.570 -0.259 0.000 2.336 87 I HA 0.416 4.587 4.170 0.002 0.000 0.292 87 I C -1.374 174.483 176.117 -0.433 0.000 0.991 87 I CA -0.244 60.898 61.300 -0.264 0.000 1.227 87 I CB 1.049 38.881 38.000 -0.280 0.000 1.366 87 I HN 0.523 nan 8.210 nan 0.000 0.466 88 Y N 6.114 126.320 120.300 -0.157 0.000 2.356 88 Y HA 0.438 4.988 4.550 0.001 0.000 0.334 88 Y C -0.427 175.459 175.900 -0.023 0.000 0.958 88 Y CA -0.563 57.563 58.100 0.044 0.000 1.196 88 Y CB 0.756 39.341 38.460 0.208 0.000 1.137 88 Y HN 0.312 nan 8.280 nan 0.000 0.485 89 F N 2.916 123.070 119.950 0.340 0.000 2.404 89 F HA 0.484 5.012 4.527 0.002 0.000 0.339 89 F C 0.648 176.540 175.800 0.155 0.000 1.105 89 F CA -1.016 57.147 58.000 0.271 0.000 1.087 89 F CB 0.739 39.914 39.000 0.291 0.000 1.143 89 F HN 0.519 nan 8.300 nan 0.000 0.491 90 c N 1.556 120.160 118.600 0.008 0.000 2.401 90 c HA 0.991 5.562 4.570 0.002 0.000 0.356 90 c C -0.296 173.647 174.090 -0.245 0.000 1.192 90 c CA -0.716 55.265 56.329 -0.579 0.000 2.028 90 c CB 0.685 42.342 42.510 -1.421 0.000 2.344 90 c HN 1.079 nan 8.230 nan 0.000 0.525 91 A N 2.416 124.990 122.820 -0.411 0.000 2.437 91 A HA 0.750 5.071 4.320 0.002 0.000 0.293 91 A C -1.105 176.280 177.584 -0.332 0.000 1.038 91 A CA -0.479 51.282 52.037 -0.459 0.000 0.708 91 A CB 0.719 19.230 19.000 -0.816 0.000 1.251 91 A HN 1.000 nan 8.150 nan 0.000 0.409 92 L N 2.363 123.424 121.223 -0.270 0.000 2.334 92 L HA 0.494 4.835 4.340 0.002 0.000 0.276 92 L C -0.290 176.392 176.870 -0.313 0.000 1.014 92 L CA -0.600 54.062 54.840 -0.296 0.000 0.815 92 L CB 1.737 43.558 42.059 -0.397 0.000 1.268 92 L HN 0.838 nan 8.230 nan 0.000 0.428 93 W N 2.892 123.929 121.300 -0.437 0.000 2.351 93 W HA 0.238 4.898 4.660 0.001 0.000 0.311 93 W C -0.907 175.306 176.519 -0.510 0.000 1.168 93 W CA -0.373 56.773 57.345 -0.332 0.000 1.200 93 W CB 1.117 30.516 29.460 -0.102 0.000 1.221 93 W HN 0.542 nan 8.180 nan 0.000 0.519 94 Y N 3.683 123.387 120.300 -0.992 0.000 2.555 94 Y HA 0.029 4.580 4.550 0.001 0.000 0.259 94 Y C 1.386 176.884 175.900 -0.670 0.000 1.179 94 Y CA 0.498 58.164 58.100 -0.724 0.000 1.230 94 Y CB 0.429 38.423 38.460 -0.776 0.000 1.146 94 Y HN 0.578 nan 8.280 nan 0.000 0.526 95 S N 0.032 115.160 115.700 -0.954 0.000 1.975 95 S HA -0.191 4.280 4.470 0.002 0.000 0.250 95 S C 0.605 175.109 174.600 -0.159 0.000 1.199 95 S CA 1.125 59.232 58.200 -0.155 0.000 1.263 95 S CB -1.226 61.966 63.200 -0.013 0.000 1.561 95 S HN 0.694 nan 8.310 nan 0.000 0.589 96 N N 0.822 119.129 118.700 -0.654 0.000 1.958 96 N HA 0.103 4.844 4.740 0.002 0.000 0.223 96 N C -0.414 174.821 175.510 -0.459 0.000 1.395 96 N CA 0.472 53.379 53.050 -0.240 0.000 0.737 96 N CB -0.106 38.380 38.487 -0.002 0.000 1.155 96 N HN 0.813 nan 8.380 nan 0.000 0.529 97 H N -1.241 117.017 119.070 -1.354 0.000 3.037 97 H HA 0.408 4.965 4.556 0.001 0.000 0.336 97 H C -1.902 173.084 175.328 -0.570 0.000 1.323 97 H CA -0.795 54.854 56.048 -0.664 0.000 1.159 97 H CB 0.741 30.343 29.762 -0.267 0.000 1.882 97 H HN -0.065 nan 8.280 nan 0.000 0.535 98 L N 2.009 123.255 121.223 0.039 0.000 2.322 98 L HA 0.541 4.882 4.340 0.002 0.000 0.279 98 L C -0.589 176.302 176.870 0.033 0.000 1.036 98 L CA -1.196 53.674 54.840 0.050 0.000 0.807 98 L CB 1.747 43.836 42.059 0.050 0.000 1.226 98 L HN 0.403 nan 8.230 nan 0.000 0.433 99 V N 3.110 122.995 119.914 -0.048 0.000 2.525 99 V HA 0.351 4.472 4.120 0.002 0.000 0.299 99 V C -0.527 175.518 176.094 -0.082 0.000 1.034 99 V CA -0.624 61.709 62.300 0.055 0.000 0.863 99 V CB 1.647 33.578 31.823 0.180 0.000 0.999 99 V HN 0.382 nan 8.190 nan 0.000 0.423 100 F N 2.420 122.406 119.950 0.061 0.000 2.399 100 F HA 0.641 5.169 4.527 0.002 0.000 0.342 100 F C 1.342 177.192 175.800 0.084 0.000 1.106 100 F CA 0.389 58.418 58.000 0.049 0.000 1.196 100 F CB 1.084 40.084 39.000 -0.001 0.000 1.163 100 F HN 0.611 nan 8.300 nan 0.000 0.547 101 G N 0.799 109.763 108.800 0.273 0.000 2.588 101 G HA2 0.355 4.316 3.960 0.002 0.000 0.278 101 G HA3 0.355 4.316 3.960 0.002 0.000 0.278 101 G C 1.051 176.148 174.900 0.329 0.000 1.307 101 G CA -0.259 44.977 45.100 0.226 0.000 1.016 101 G HN 0.879 nan 8.290 nan 0.000 0.503 102 G N -1.587 107.359 108.800 0.243 0.000 2.511 102 G HA2 0.454 4.415 3.960 0.002 0.000 0.217 102 G HA3 0.454 4.415 3.960 0.002 0.000 0.217 102 G C 0.970 176.028 174.900 0.264 0.000 1.133 102 G CA 1.008 46.260 45.100 0.253 0.000 0.792 102 G HN 2.022 nan 8.290 nan 0.000 0.539 103 G N -1.921 106.948 108.800 0.116 0.000 2.712 103 G HA2 0.162 4.123 3.960 0.002 0.000 0.686 103 G HA3 0.162 4.123 3.960 0.002 0.000 0.686 103 G C -0.619 174.197 174.900 -0.140 0.000 1.181 103 G CA -0.361 44.550 45.100 -0.316 0.000 0.762 103 G HN 0.548 nan 8.290 nan 0.000 0.641 104 T N 1.730 116.225 114.554 -0.098 0.000 2.792 104 T HA 0.511 4.862 4.350 0.002 0.000 0.280 104 T C 0.351 175.073 174.700 0.037 0.000 0.990 104 T CA -0.549 61.568 62.100 0.030 0.000 0.960 104 T CB 1.541 70.486 68.868 0.128 0.000 0.939 104 T HN 0.697 nan 8.240 nan 0.000 0.439 105 K N 3.823 124.238 120.400 0.026 0.000 2.273 105 K HA 0.364 4.685 4.320 0.002 0.000 0.287 105 K C -0.618 176.030 176.600 0.079 0.000 1.089 105 K CA -0.659 55.653 56.287 0.042 0.000 0.909 105 K CB 0.189 32.701 32.500 0.019 0.000 1.123 105 K HN 0.357 nan 8.250 nan 0.000 0.473 106 L N 4.635 125.945 121.223 0.144 0.000 2.265 106 L HA 0.292 4.633 4.340 0.002 0.000 0.288 106 L C -0.858 176.068 176.870 0.093 0.000 1.058 106 L CA 0.369 55.281 54.840 0.119 0.000 0.809 106 L CB 1.438 43.593 42.059 0.160 0.000 1.179 106 L HN 0.563 nan 8.230 nan 0.000 0.429 107 T N 4.632 119.217 114.554 0.051 0.000 2.795 107 T HA 0.496 4.847 4.350 0.002 0.000 0.282 107 T C -0.466 174.250 174.700 0.026 0.000 0.980 107 T CA -0.407 61.715 62.100 0.036 0.000 1.012 107 T CB 1.333 70.215 68.868 0.023 0.000 0.936 107 T HN 0.323 nan 8.240 nan 0.000 0.457 108 V N 5.471 125.401 119.914 0.026 0.000 2.328 108 V HA 0.326 4.447 4.120 0.002 0.000 0.278 108 V C 0.550 176.649 176.094 0.007 0.000 1.021 108 V CA -0.794 61.514 62.300 0.014 0.000 0.838 108 V CB 0.425 32.260 31.823 0.019 0.000 0.999 108 V HN 0.765 nan 8.190 nan 0.000 0.447 109 L N 0.000 121.224 121.223 0.001 0.000 2.949 109 L HA 0.000 4.341 4.340 0.002 0.000 0.249 109 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 109 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502