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 1ao7_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN P 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.317 56.287 0.049 0.000 0.838 1 K CB 0.000 32.524 32.500 0.039 0.000 1.064 2 E N 1.721 121.959 120.200 0.064 0.000 2.390 2 E HA 0.497 4.847 4.350 0.000 0.000 0.280 2 E C -2.048 174.601 176.600 0.081 0.000 0.992 2 E CA -0.661 55.774 56.400 0.058 0.000 0.790 2 E CB 2.266 31.994 29.700 0.047 0.000 1.248 2 E HN 0.198 nan 8.360 nan 0.000 0.447 3 V N 2.786 122.740 119.914 0.067 0.000 2.540 3 V HA 0.477 4.597 4.120 0.000 0.000 0.302 3 V C -0.642 175.486 176.094 0.056 0.000 1.035 3 V CA -0.732 61.612 62.300 0.073 0.000 0.873 3 V CB 1.768 33.613 31.823 0.036 0.000 0.992 3 V HN 0.645 nan 8.190 nan 0.000 0.428 4 E N 3.538 123.772 120.200 0.056 0.000 2.151 4 E HA 0.484 4.834 4.350 0.000 0.000 0.275 4 E C -0.890 175.741 176.600 0.053 0.000 0.936 4 E CA -0.514 55.917 56.400 0.051 0.000 0.777 4 E CB 2.032 31.761 29.700 0.048 0.000 1.108 4 E HN 0.605 nan 8.360 nan 0.000 0.401 5 Q N 2.120 121.956 119.800 0.061 0.000 2.306 5 Q HA 0.181 4.521 4.340 0.000 0.000 0.265 5 Q C 0.476 176.531 176.000 0.091 0.000 1.022 5 Q CA -0.759 55.092 55.803 0.081 0.000 0.853 5 Q CB 1.525 30.321 28.738 0.097 0.000 1.327 5 Q HN 0.447 nan 8.270 nan 0.000 0.449 6 N N 0.752 119.519 118.700 0.111 0.000 1.653 6 N HA -0.295 4.445 4.740 0.000 0.000 0.129 6 N C 0.484 176.041 175.510 0.077 0.000 0.559 6 N CA 2.455 55.564 53.050 0.098 0.000 0.804 6 N CB -0.087 38.463 38.487 0.104 0.000 0.760 6 N HN 0.770 nan 8.380 nan 0.000 1.300 7 S N -4.452 111.294 115.700 0.075 0.000 3.319 7 S HA 0.605 5.075 4.470 0.000 0.000 0.310 7 S C 0.531 175.167 174.600 0.061 0.000 1.223 7 S CA -0.198 58.038 58.200 0.061 0.000 1.189 7 S CB 0.563 63.793 63.200 0.051 0.000 1.514 7 S HN 0.531 nan 8.310 nan 0.000 0.554 8 G N 1.638 110.468 108.800 0.051 0.000 2.873 8 G HA2 0.583 4.543 3.960 0.000 0.000 0.170 8 G HA3 0.583 4.543 3.960 0.000 0.000 0.170 8 G C -2.543 172.389 174.900 0.054 0.000 1.608 8 G CA -0.908 44.222 45.100 0.049 0.000 1.084 8 G HN 0.724 nan 8.290 nan 0.000 0.563 9 P HA 0.254 nan 4.420 nan 0.000 0.281 9 P C -1.091 176.236 177.300 0.045 0.000 1.252 9 P CA -0.166 62.965 63.100 0.052 0.000 0.778 9 P CB 1.587 33.314 31.700 0.046 0.000 0.895 10 L N 3.409 124.660 121.223 0.047 0.000 2.276 10 L HA 0.393 4.733 4.340 0.000 0.000 0.286 10 L C -0.494 176.396 176.870 0.032 0.000 1.024 10 L CA -0.008 54.852 54.840 0.032 0.000 0.826 10 L CB 1.029 43.100 42.059 0.021 0.000 1.211 10 L HN 0.196 nan 8.230 nan 0.000 0.422 11 S N 4.756 120.472 115.700 0.027 0.000 2.462 11 S HA 0.818 5.288 4.470 0.000 0.000 0.294 11 S C -0.543 174.068 174.600 0.019 0.000 1.144 11 S CA -0.557 57.660 58.200 0.028 0.000 1.088 11 S CB 1.421 64.637 63.200 0.027 0.000 1.009 11 S HN 0.678 nan 8.310 nan 0.000 0.484 12 V N 0.479 120.405 119.914 0.020 0.000 2.925 12 V HA 0.753 4.873 4.120 0.000 0.000 0.311 12 V C -2.893 173.212 176.094 0.018 0.000 1.104 12 V CA -2.809 59.499 62.300 0.013 0.000 0.954 12 V CB 1.845 33.671 31.823 0.004 0.000 1.022 12 V HN 0.613 nan 8.190 nan 0.000 0.427 13 P HA 0.188 nan 4.420 nan 0.000 0.274 13 P C -0.369 176.940 177.300 0.015 0.000 1.237 13 P CA -0.137 62.972 63.100 0.014 0.000 0.793 13 P CB 0.934 32.640 31.700 0.010 0.000 0.977 14 E N 0.671 120.881 120.200 0.017 0.000 2.415 14 E HA 0.187 4.537 4.350 0.000 0.000 0.260 14 E C 0.905 177.511 176.600 0.010 0.000 1.016 14 E CA 0.768 57.178 56.400 0.017 0.000 0.924 14 E CB -0.794 28.916 29.700 0.018 0.000 0.961 14 E HN 0.788 nan 8.360 nan 0.000 0.459 15 G N 2.597 111.402 108.800 0.008 0.000 2.253 15 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 15 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 15 G C 0.332 175.231 174.900 -0.002 0.000 0.997 15 G CA -0.029 45.072 45.100 0.002 0.000 0.640 15 G HN 0.871 nan 8.290 nan 0.000 0.496 16 A N 0.524 123.344 122.820 -0.000 0.000 2.250 16 A HA 0.750 5.070 4.320 0.000 0.000 0.283 16 A C 0.451 178.029 177.584 -0.010 0.000 1.206 16 A CA -0.121 51.913 52.037 -0.004 0.000 0.840 16 A CB 0.329 19.328 19.000 -0.002 0.000 1.220 16 A HN 0.557 nan 8.150 nan 0.000 0.505 17 I N 0.213 120.774 120.570 -0.015 0.000 2.359 17 I HA 0.448 4.618 4.170 0.000 0.000 0.294 17 I C 0.416 176.510 176.117 -0.038 0.000 0.987 17 I CA 0.097 61.381 61.300 -0.026 0.000 1.225 17 I CB 1.014 38.998 38.000 -0.026 0.000 1.366 17 I HN 0.633 nan 8.210 nan 0.000 0.466 18 A N 5.464 128.246 122.820 -0.063 0.000 2.273 18 A HA 0.634 4.954 4.320 0.000 0.000 0.315 18 A C -0.138 177.359 177.584 -0.146 0.000 1.256 18 A CA -0.457 51.521 52.037 -0.098 0.000 0.851 18 A CB 0.757 19.683 19.000 -0.123 0.000 1.172 18 A HN 0.718 nan 8.150 nan 0.000 0.508 19 S N 3.043 118.668 115.700 -0.125 0.000 2.519 19 S HA 0.789 5.259 4.470 0.000 0.000 0.309 19 S C -0.699 173.814 174.600 -0.144 0.000 1.100 19 S CA -0.600 57.515 58.200 -0.142 0.000 1.059 19 S CB 0.697 63.855 63.200 -0.070 0.000 1.008 19 S HN 0.566 nan 8.310 nan 0.000 0.478 20 L N 2.731 123.815 121.223 -0.231 0.000 2.334 20 L HA 0.646 4.986 4.340 0.000 0.000 0.273 20 L C -0.505 176.334 176.870 -0.053 0.000 1.013 20 L CA -0.989 53.755 54.840 -0.160 0.000 0.816 20 L CB 1.586 43.445 42.059 -0.334 0.000 1.278 20 L HN 0.583 nan 8.230 nan 0.000 0.431 21 N N 0.496 119.241 118.700 0.074 0.000 2.335 21 N HA 0.691 5.431 4.740 0.000 0.000 0.304 21 N C -1.398 174.167 175.510 0.091 0.000 1.135 21 N CA -0.419 52.634 53.050 0.005 0.000 0.817 21 N CB 2.210 40.744 38.487 0.079 0.000 1.294 21 N HN 0.580 nan 8.380 nan 0.000 0.497 22 c N -0.002 118.538 118.600 -0.101 0.000 3.082 22 c HA 0.778 5.348 4.570 0.000 0.000 0.324 22 c C -1.027 173.029 174.090 -0.056 0.000 1.210 22 c CA -0.117 56.178 56.329 -0.057 0.000 1.366 22 c CB 1.216 43.624 42.510 -0.169 0.000 1.756 22 c HN 0.721 nan 8.230 nan 0.000 0.485 23 T N 3.625 118.202 114.554 0.037 0.000 2.952 23 T HA 0.700 5.050 4.350 0.000 0.000 0.305 23 T C -1.447 173.318 174.700 0.110 0.000 1.064 23 T CA -0.206 61.932 62.100 0.063 0.000 1.008 23 T CB 0.953 69.856 68.868 0.059 0.000 1.078 23 T HN 0.746 nan 8.240 nan 0.000 0.459 24 Y N 0.503 120.814 120.300 0.018 0.000 2.630 24 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 24 Y C 1.088 177.010 175.900 0.037 0.000 1.051 24 Y CA -0.905 57.212 58.100 0.028 0.000 1.121 24 Y CB 0.923 39.416 38.460 0.055 0.000 1.299 24 Y HN 0.466 nan 8.280 nan 0.000 0.498 25 S N -1.653 114.137 115.700 0.151 0.000 2.502 25 S HA 0.053 4.523 4.470 0.000 0.000 0.228 25 S C 0.137 174.811 174.600 0.123 0.000 1.061 25 S CA 0.388 58.624 58.200 0.060 0.000 0.935 25 S CB -0.224 63.006 63.200 0.050 0.000 0.809 25 S HN 0.748 nan 8.310 nan 0.000 0.510 26 D N 2.486 123.026 120.400 0.233 0.000 2.342 26 D HA 0.081 4.721 4.640 0.000 0.000 0.260 26 D C 1.133 177.603 176.300 0.283 0.000 1.278 26 D CA -0.065 54.051 54.000 0.193 0.000 0.910 26 D CB 0.682 41.557 40.800 0.125 0.000 1.079 26 D HN 0.368 nan 8.370 nan 0.000 0.496 27 R N 2.735 123.342 120.500 0.178 0.000 2.159 27 R HA -0.114 4.226 4.340 0.000 0.000 0.237 27 R C 1.542 177.960 176.300 0.197 0.000 1.131 27 R CA 1.532 57.744 56.100 0.186 0.000 0.982 27 R CB -0.140 30.213 30.300 0.090 0.000 0.868 27 R HN 0.426 nan 8.270 nan 0.000 0.453 28 G N 0.052 108.930 108.800 0.131 0.000 3.026 28 G HA2 -0.003 3.957 3.960 0.000 0.000 0.208 28 G HA3 -0.003 3.957 3.960 0.000 0.000 0.208 28 G C -0.159 174.762 174.900 0.035 0.000 1.169 28 G CA -0.284 44.863 45.100 0.078 0.000 0.788 28 G HN 0.171 nan 8.290 nan 0.000 0.533 29 S N 0.095 115.825 115.700 0.049 0.000 2.537 29 S HA 0.103 4.573 4.470 0.000 0.000 0.286 29 S C 1.021 175.462 174.600 -0.265 0.000 1.299 29 S CA 0.076 58.165 58.200 -0.185 0.000 1.067 29 S CB 1.492 64.481 63.200 -0.353 0.000 0.864 29 S HN 0.505 nan 8.310 nan 0.000 0.494 30 Q N 0.966 120.505 119.800 -0.435 0.000 2.431 30 Q HA 0.137 4.477 4.340 0.000 0.000 0.244 30 Q C -0.221 175.414 176.000 -0.609 0.000 0.880 30 Q CA 0.257 55.849 55.803 -0.352 0.000 0.954 30 Q CB 0.547 29.182 28.738 -0.172 0.000 1.105 30 Q HN 0.646 nan 8.270 nan 0.000 0.558 31 S N 0.199 115.366 115.700 -0.888 0.000 2.503 31 S HA 0.649 5.119 4.470 0.000 0.000 0.301 31 S C -0.891 172.758 174.600 -1.586 0.000 1.087 31 S CA -0.636 57.031 58.200 -0.889 0.000 1.042 31 S CB 0.974 63.940 63.200 -0.390 0.000 1.043 31 S HN 0.075 nan 8.310 nan 0.000 0.489 32 F N 1.376 120.767 119.950 -0.933 0.000 2.556 32 F HA 0.750 5.277 4.527 0.000 0.000 0.314 32 F C -0.749 174.380 175.800 -1.118 0.000 1.106 32 F CA -0.942 56.502 58.000 -0.927 0.000 0.911 32 F CB 1.228 39.921 39.000 -0.513 0.000 1.190 32 F HN 0.465 nan 8.300 nan 0.000 0.448 33 F N -0.190 119.732 119.950 -0.046 0.000 2.650 33 F HA 0.672 5.199 4.527 0.000 0.000 0.320 33 F C -1.465 174.226 175.800 -0.180 0.000 1.091 33 F CA -1.830 56.130 58.000 -0.067 0.000 0.962 33 F CB 1.659 40.631 39.000 -0.046 0.000 1.363 33 F HN 0.357 nan 8.300 nan 0.000 0.482 34 W N 0.531 121.910 121.300 0.131 0.000 2.900 34 W HA 0.621 5.281 4.660 0.000 0.000 0.336 34 W C -1.694 174.791 176.519 -0.057 0.000 1.064 34 W CA -0.511 56.885 57.345 0.085 0.000 1.237 34 W CB 1.592 31.046 29.460 -0.011 0.000 1.391 34 W HN 0.263 nan 8.180 nan 0.000 0.468 35 Y N 1.820 122.325 120.300 0.342 0.000 2.509 35 Y HA 0.607 5.157 4.550 0.000 0.000 0.341 35 Y C 0.086 175.998 175.900 0.020 0.000 1.038 35 Y CA -1.368 56.823 58.100 0.152 0.000 1.089 35 Y CB 2.128 40.659 38.460 0.119 0.000 1.241 35 Y HN 0.229 nan 8.280 nan 0.000 0.468 36 R N 2.316 122.800 120.500 -0.027 0.000 2.480 36 R HA 0.390 4.730 4.340 0.000 0.000 0.306 36 R C -1.536 174.544 176.300 -0.367 0.000 0.958 36 R CA -0.672 55.147 56.100 -0.469 0.000 0.861 36 R CB 1.280 31.234 30.300 -0.576 0.000 1.171 36 R HN 0.833 nan 8.270 nan 0.000 0.445 37 Q N 4.017 123.572 119.800 -0.408 0.000 2.339 37 Q HA 0.249 4.589 4.340 0.000 0.000 0.268 37 Q C -1.669 174.203 176.000 -0.213 0.000 1.027 37 Q CA -0.722 54.940 55.803 -0.235 0.000 0.759 37 Q CB 1.029 29.689 28.738 -0.130 0.000 1.244 37 Q HN 0.547 nan 8.270 nan 0.000 0.464 38 Y N 1.504 121.761 120.300 -0.072 0.000 2.316 38 Y HA 0.153 4.703 4.550 0.000 0.000 0.331 38 Y C 0.759 176.639 175.900 -0.033 0.000 1.083 38 Y CA -0.246 57.825 58.100 -0.048 0.000 1.206 38 Y CB 1.633 40.078 38.460 -0.026 0.000 1.195 38 Y HN 0.568 nan 8.280 nan 0.000 0.497 39 S N 2.613 118.406 115.700 0.155 0.000 2.810 39 S HA 0.156 4.626 4.470 0.000 0.000 0.329 39 S C 1.198 175.832 174.600 0.056 0.000 1.231 39 S CA 1.139 59.384 58.200 0.075 0.000 1.042 39 S CB -0.615 62.622 63.200 0.061 0.000 0.756 39 S HN 1.279 nan 8.310 nan 0.000 0.504 40 G N 3.824 112.642 108.800 0.030 0.000 2.153 40 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 40 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 40 G C -0.027 174.887 174.900 0.023 0.000 0.994 40 G CA 0.801 45.911 45.100 0.018 0.000 0.698 40 G HN 0.747 nan 8.290 nan 0.000 0.521 41 K N -0.464 119.959 120.400 0.037 0.000 2.349 41 K HA 0.710 5.030 4.320 0.000 0.000 0.243 41 K C 0.295 176.903 176.600 0.014 0.000 1.058 41 K CA -0.208 56.105 56.287 0.044 0.000 0.871 41 K CB 1.526 34.089 32.500 0.105 0.000 1.337 41 K HN 0.388 nan 8.250 nan 0.000 0.469 42 S N 0.440 116.147 115.700 0.013 0.000 2.616 42 S HA 0.429 4.899 4.470 0.000 0.000 0.277 42 S C -2.612 171.979 174.600 -0.014 0.000 1.234 42 S CA -1.372 56.818 58.200 -0.018 0.000 1.028 42 S CB 0.837 64.031 63.200 -0.010 0.000 0.988 42 S HN 0.214 nan 8.310 nan 0.000 0.522 43 P HA 0.191 nan 4.420 nan 0.000 0.264 43 P C -0.676 176.716 177.300 0.152 0.000 1.193 43 P CA 0.090 63.183 63.100 -0.011 0.000 0.763 43 P CB 0.287 31.864 31.700 -0.206 0.000 0.810 44 E N 3.111 123.419 120.200 0.181 0.000 2.176 44 E HA 0.294 4.644 4.350 0.000 0.000 0.267 44 E C -0.949 175.725 176.600 0.124 0.000 0.893 44 E CA -1.085 55.410 56.400 0.158 0.000 0.761 44 E CB 1.037 30.774 29.700 0.061 0.000 1.133 44 E HN 0.248 nan 8.360 nan 0.000 0.409 45 L N 5.829 127.040 121.223 -0.020 0.000 2.453 45 L HA 0.141 4.481 4.340 0.000 0.000 0.272 45 L C 0.504 177.291 176.870 -0.138 0.000 1.182 45 L CA 0.778 55.391 54.840 -0.380 0.000 0.858 45 L CB 0.548 42.367 42.059 -0.400 0.000 1.120 45 L HN 0.726 nan 8.230 nan 0.000 0.474 46 I N 1.211 121.710 120.570 -0.118 0.000 4.592 46 I HA 0.392 4.562 4.170 0.000 0.000 0.329 46 I C -0.246 175.900 176.117 0.049 0.000 1.309 46 I CA -0.129 61.178 61.300 0.012 0.000 1.243 46 I CB 0.510 38.498 38.000 -0.019 0.000 1.241 46 I HN 0.390 nan 8.210 nan 0.000 0.434 47 M N 1.250 120.879 119.600 0.049 0.000 2.413 47 M HA 0.474 4.954 4.480 0.000 0.000 0.287 47 M C -1.502 174.904 176.300 0.176 0.000 1.186 47 M CA -0.119 55.249 55.300 0.114 0.000 0.927 47 M CB 2.369 35.049 32.600 0.133 0.000 1.715 47 M HN -0.005 nan 8.290 nan 0.000 0.478 48 S N 3.554 119.316 115.700 0.103 0.000 2.571 48 S HA 0.848 5.318 4.470 0.000 0.000 0.284 48 S C -0.837 173.591 174.600 -0.285 0.000 1.128 48 S CA -0.669 57.570 58.200 0.064 0.000 0.970 48 S CB 1.803 65.115 63.200 0.187 0.000 1.039 48 S HN 0.576 nan 8.310 nan 0.000 0.485 49 I N 2.081 122.466 120.570 -0.308 0.000 2.478 49 I HA 0.395 4.565 4.170 0.000 0.000 0.287 49 I C -1.006 175.022 176.117 -0.149 0.000 1.042 49 I CA -0.842 60.293 61.300 -0.276 0.000 1.067 49 I CB 1.215 39.182 38.000 -0.055 0.000 1.233 49 I HN 0.613 nan 8.210 nan 0.000 0.431 50 Y N 2.151 122.498 120.300 0.080 0.000 2.481 50 Y HA 0.368 4.918 4.550 0.000 0.000 0.247 50 Y C 0.615 176.571 175.900 0.094 0.000 1.151 50 Y CA -0.644 57.495 58.100 0.066 0.000 1.238 50 Y CB 0.289 38.765 38.460 0.026 0.000 1.179 50 Y HN 0.412 nan 8.280 nan 0.000 0.524 51 S N 0.616 116.421 115.700 0.176 0.000 2.548 51 S HA 0.330 4.800 4.470 0.000 0.000 0.286 51 S C -0.738 173.906 174.600 0.074 0.000 1.098 51 S CA -1.192 57.084 58.200 0.126 0.000 0.930 51 S CB 1.421 64.678 63.200 0.094 0.000 1.070 51 S HN 0.417 nan 8.310 nan 0.000 0.480 52 N N 0.394 119.128 118.700 0.057 0.000 2.411 52 N HA 0.631 5.371 4.740 0.000 0.000 0.259 52 N C 0.124 175.642 175.510 0.014 0.000 1.103 52 N CA -0.187 52.869 53.050 0.010 0.000 0.954 52 N CB 0.855 39.344 38.487 0.004 0.000 1.085 52 N HN 0.823 nan 8.380 nan 0.000 0.485 53 G N 1.128 109.930 108.800 0.004 0.000 2.335 53 G HA2 0.183 4.143 3.960 0.000 0.000 0.291 53 G HA3 0.183 4.143 3.960 0.000 0.000 0.291 53 G C -2.012 172.893 174.900 0.008 0.000 1.261 53 G CA -0.855 44.251 45.100 0.010 0.000 0.871 53 G HN 0.506 nan 8.290 nan 0.000 0.491 54 D N 1.040 121.445 120.400 0.009 0.000 2.392 54 D HA 0.421 5.061 4.640 0.000 0.000 0.228 54 D C -0.159 176.144 176.300 0.004 0.000 1.074 54 D CA -0.097 53.908 54.000 0.008 0.000 0.838 54 D CB 1.854 42.660 40.800 0.010 0.000 1.067 54 D HN 0.471 nan 8.370 nan 0.000 0.511 55 K N 2.273 122.674 120.400 0.001 0.000 2.292 55 K HA 0.164 4.485 4.320 0.000 0.000 0.270 55 K C -0.465 176.141 176.600 0.009 0.000 1.062 55 K CA -0.396 55.890 56.287 -0.001 0.000 0.916 55 K CB 0.685 33.175 32.500 -0.017 0.000 1.166 55 K HN 0.323 nan 8.250 nan 0.000 0.458 56 E N 4.980 125.186 120.200 0.011 0.000 2.731 56 E HA 0.055 4.405 4.350 0.000 0.000 0.220 56 E C -1.241 175.368 176.600 0.015 0.000 1.087 56 E CA -0.684 55.725 56.400 0.015 0.000 1.020 56 E CB 0.258 29.961 29.700 0.005 0.000 1.339 56 E HN 0.534 nan 8.360 nan 0.000 0.444 57 D N 2.011 122.428 120.400 0.029 0.000 2.414 57 D HA 0.548 5.188 4.640 0.000 0.000 0.232 57 D C 0.523 176.833 176.300 0.017 0.000 1.070 57 D CA -0.460 53.552 54.000 0.021 0.000 0.839 57 D CB 1.232 42.047 40.800 0.025 0.000 1.079 57 D HN 0.491 nan 8.370 nan 0.000 0.521 62 F N 0.557 120.472 119.950 -0.059 0.000 2.425 62 F HA 0.533 5.060 4.527 0.000 0.000 0.331 62 F C 0.459 176.203 175.800 -0.093 0.000 1.085 62 F CA -0.472 57.469 58.000 -0.098 0.000 1.028 62 F CB 2.013 40.956 39.000 -0.095 0.000 1.177 62 F HN -0.304 nan 8.300 nan 0.000 0.487 63 T N 1.970 116.574 114.554 0.084 0.000 2.879 63 T HA 0.734 5.084 4.350 0.000 0.000 0.290 63 T C -0.869 173.799 174.700 -0.053 0.000 0.993 63 T CA -0.663 61.443 62.100 0.010 0.000 0.975 63 T CB 1.465 70.330 68.868 -0.006 0.000 0.981 63 T HN 0.728 nan 8.240 nan 0.000 0.439 64 A N 3.523 126.325 122.820 -0.030 0.000 2.331 64 A HA 0.757 5.077 4.320 0.000 0.000 0.320 64 A C -0.480 177.108 177.584 0.006 0.000 1.138 64 A CA -0.733 51.287 52.037 -0.029 0.000 0.790 64 A CB 1.106 20.118 19.000 0.020 0.000 1.206 64 A HN 0.744 nan 8.150 nan 0.000 0.470 65 Q N 0.395 120.207 119.800 0.021 0.000 2.345 65 Q HA 0.650 4.990 4.340 0.000 0.000 0.268 65 Q C -1.691 174.323 176.000 0.023 0.000 1.054 65 Q CA -0.884 54.941 55.803 0.036 0.000 0.835 65 Q CB 2.730 31.516 28.738 0.080 0.000 1.339 65 Q HN 0.620 nan 8.270 nan 0.000 0.447 66 L N 2.383 123.604 121.223 -0.004 0.000 2.409 66 L HA 0.486 4.826 4.340 0.000 0.000 0.272 66 L C -1.669 175.188 176.870 -0.021 0.000 0.980 66 L CA -0.266 54.522 54.840 -0.088 0.000 0.826 66 L CB 1.814 43.748 42.059 -0.210 0.000 1.268 66 L HN 0.519 nan 8.230 nan 0.000 0.407 67 N N 3.799 122.517 118.700 0.030 0.000 2.696 67 N HA 0.256 4.996 4.740 0.000 0.000 0.246 67 N C 0.428 175.949 175.510 0.018 0.000 1.057 67 N CA -0.201 52.874 53.050 0.041 0.000 0.867 67 N CB 1.156 39.687 38.487 0.073 0.000 1.141 67 N HN 0.688 nan 8.380 nan 0.000 0.517 68 K N 1.514 121.919 120.400 0.009 0.000 2.032 68 K HA -0.064 4.256 4.320 0.000 0.000 0.209 68 K C 1.796 178.417 176.600 0.036 0.000 1.048 68 K CA 1.833 58.160 56.287 0.067 0.000 0.927 68 K CB 0.021 32.581 32.500 0.100 0.000 0.712 68 K HN 0.564 nan 8.250 nan 0.000 0.441 69 A N 0.221 123.048 122.820 0.012 0.000 1.917 69 A HA -0.186 4.134 4.320 0.000 0.000 0.219 69 A C 2.011 179.569 177.584 -0.043 0.000 1.182 69 A CA 2.243 54.274 52.037 -0.010 0.000 0.633 69 A CB -0.454 18.539 19.000 -0.013 0.000 0.819 69 A HN 0.232 nan 8.150 nan 0.000 0.448 70 S N -1.233 114.435 115.700 -0.053 0.000 2.556 70 S HA 0.163 4.633 4.470 0.000 0.000 0.216 70 S C 0.115 174.646 174.600 -0.113 0.000 0.970 70 S CA 0.148 58.299 58.200 -0.082 0.000 0.912 70 S CB 0.006 63.143 63.200 -0.104 0.000 0.790 70 S HN 0.596 nan 8.310 nan 0.000 0.504 71 Q N 0.180 119.879 119.800 -0.169 0.000 2.452 71 Q HA -0.234 4.106 4.340 0.000 0.000 0.318 71 Q C -0.897 174.936 176.000 -0.278 0.000 1.386 71 Q CA 0.589 56.074 55.803 -0.529 0.000 0.872 71 Q CB -1.508 26.687 28.738 -0.906 0.000 1.151 71 Q HN 0.713 nan 8.270 nan 0.000 0.417 72 Y N -1.093 119.126 120.300 -0.135 0.000 2.442 72 Y HA 0.619 5.169 4.550 0.000 0.000 0.344 72 Y C -0.864 175.036 175.900 -0.001 0.000 0.976 72 Y CA -0.927 57.149 58.100 -0.039 0.000 1.040 72 Y CB 1.515 39.947 38.460 -0.047 0.000 1.228 72 Y HN -0.072 nan 8.280 nan 0.000 0.451 73 V N 3.936 123.625 119.914 -0.375 0.000 2.769 73 V HA 0.731 4.851 4.120 0.000 0.000 0.312 73 V C -0.561 175.358 176.094 -0.292 0.000 1.061 73 V CA -0.741 61.412 62.300 -0.245 0.000 0.931 73 V CB 1.708 33.451 31.823 -0.134 0.000 1.010 73 V HN 0.836 nan 8.190 nan 0.000 0.433 74 S N 2.048 117.745 115.700 -0.005 0.000 2.627 74 S HA 0.902 5.372 4.470 0.000 0.000 0.283 74 S C -1.522 172.982 174.600 -0.161 0.000 1.127 74 S CA -0.511 57.664 58.200 -0.042 0.000 0.863 74 S CB 2.021 65.183 63.200 -0.065 0.000 1.121 74 S HN 0.698 nan 8.310 nan 0.000 0.479 75 L N 2.481 123.418 121.223 -0.477 0.000 2.562 75 L HA 0.584 4.924 4.340 0.000 0.000 0.266 75 L C -2.057 174.530 176.870 -0.472 0.000 0.949 75 L CA -0.283 54.114 54.840 -0.738 0.000 0.879 75 L CB 1.347 42.447 42.059 -1.598 0.000 1.278 75 L HN 0.518 nan 8.230 nan 0.000 0.404 76 L N 6.531 127.588 121.223 -0.277 0.000 2.319 76 L HA 0.511 4.851 4.340 0.000 0.000 0.281 76 L C -0.559 176.258 176.870 -0.089 0.000 1.005 76 L CA -0.360 54.381 54.840 -0.166 0.000 0.828 76 L CB 1.774 43.782 42.059 -0.084 0.000 1.227 76 L HN 0.630 nan 8.230 nan 0.000 0.415 77 I N 4.351 124.867 120.570 -0.090 0.000 2.291 77 I HA 0.301 4.471 4.170 0.000 0.000 0.290 77 I C 0.691 176.814 176.117 0.009 0.000 1.050 77 I CA -0.274 61.059 61.300 0.055 0.000 1.245 77 I CB 0.951 38.980 38.000 0.048 0.000 1.405 77 I HN 0.543 nan 8.210 nan 0.000 0.478 78 R N 4.724 125.227 120.500 0.005 0.000 2.577 78 R HA 0.083 4.423 4.340 0.000 0.000 0.269 78 R C -0.022 176.262 176.300 -0.026 0.000 1.084 78 R CA -0.336 55.751 56.100 -0.020 0.000 1.163 78 R CB 0.564 30.846 30.300 -0.030 0.000 1.100 78 R HN 0.690 nan 8.270 nan 0.000 0.547 79 D N 0.895 121.281 120.400 -0.023 0.000 2.802 79 D HA -0.162 4.478 4.640 0.000 0.000 0.229 79 D C -1.173 175.120 176.300 -0.011 0.000 1.203 79 D CA 0.842 54.830 54.000 -0.021 0.000 0.712 79 D CB -0.616 40.164 40.800 -0.033 0.000 0.973 79 D HN 0.483 nan 8.370 nan 0.000 0.407 80 S N 2.024 117.726 115.700 0.003 0.000 2.544 80 S HA 0.070 4.540 4.470 0.000 0.000 0.290 80 S C 0.276 174.893 174.600 0.029 0.000 1.276 80 S CA -0.430 57.784 58.200 0.023 0.000 1.075 80 S CB 0.866 64.079 63.200 0.022 0.000 0.849 80 S HN 0.285 nan 8.310 nan 0.000 0.494 81 Q N 3.086 122.915 119.800 0.048 0.000 2.266 81 Q HA 0.308 4.648 4.340 0.000 0.000 0.261 81 Q C -1.970 174.074 176.000 0.073 0.000 0.985 81 Q CA -2.518 53.314 55.803 0.049 0.000 0.873 81 Q CB 0.747 29.514 28.738 0.047 0.000 1.306 81 Q HN 0.236 nan 8.270 nan 0.000 0.447 82 P HA -0.133 nan 4.420 nan 0.000 0.225 82 P C 1.057 178.416 177.300 0.098 0.000 1.148 82 P CA 1.219 64.361 63.100 0.070 0.000 0.779 82 P CB 0.324 32.051 31.700 0.045 0.000 0.780 83 S N -1.505 114.256 115.700 0.102 0.000 2.474 83 S HA -0.129 4.341 4.470 0.000 0.000 0.235 83 S C 1.515 176.287 174.600 0.287 0.000 0.997 83 S CA 0.986 59.266 58.200 0.132 0.000 0.949 83 S CB -0.989 62.271 63.200 0.100 0.000 0.766 83 S HN 0.092 nan 8.310 nan 0.000 0.517 84 D N 2.157 122.712 120.400 0.258 0.000 2.310 84 D HA 0.046 4.686 4.640 0.000 0.000 0.212 84 D C 0.146 176.655 176.300 0.349 0.000 0.965 84 D CA 0.460 54.656 54.000 0.327 0.000 0.879 84 D CB -0.405 40.549 40.800 0.257 0.000 0.921 84 D HN 0.352 nan 8.370 nan 0.000 0.510 85 S N 0.680 116.550 115.700 0.284 0.000 2.571 85 S HA 0.367 4.838 4.470 0.000 0.000 0.297 85 S C 0.323 175.097 174.600 0.290 0.000 1.234 85 S CA -0.139 58.209 58.200 0.248 0.000 1.120 85 S CB 0.460 63.763 63.200 0.171 0.000 0.923 85 S HN 0.336 nan 8.310 nan 0.000 0.504 86 A N 2.820 125.752 122.820 0.187 0.000 2.511 86 A HA 0.762 5.082 4.320 0.000 0.000 0.293 86 A C -0.389 177.166 177.584 -0.049 0.000 1.098 86 A CA -0.779 51.238 52.037 -0.034 0.000 0.643 86 A CB 1.005 19.685 19.000 -0.534 0.000 1.302 86 A HN 0.541 nan 8.150 nan 0.000 0.446 87 T N 0.012 114.474 114.554 -0.153 0.000 2.771 87 T HA 0.643 4.993 4.350 0.000 0.000 0.281 87 T C -1.502 173.109 174.700 -0.149 0.000 0.982 87 T CA -0.109 61.982 62.100 -0.016 0.000 0.978 87 T CB -0.042 68.841 68.868 0.025 0.000 0.930 87 T HN 0.409 nan 8.240 nan 0.000 0.447 88 Y N 4.508 124.855 120.300 0.078 0.000 2.326 88 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 88 Y C -0.151 175.918 175.900 0.281 0.000 1.023 88 Y CA -1.203 57.000 58.100 0.173 0.000 1.143 88 Y CB 0.996 39.542 38.460 0.143 0.000 1.183 88 Y HN 0.417 nan 8.280 nan 0.000 0.485 89 L N 3.695 125.153 121.223 0.390 0.000 2.307 89 L HA 0.397 4.737 4.340 0.000 0.000 0.284 89 L C -0.349 176.667 176.870 0.243 0.000 1.023 89 L CA -0.799 54.219 54.840 0.297 0.000 0.810 89 L CB 1.374 43.558 42.059 0.208 0.000 1.231 89 L HN 0.746 nan 8.230 nan 0.000 0.423 90 c N 3.548 122.102 118.600 -0.077 0.000 2.330 90 c HA 0.916 5.486 4.570 0.000 0.000 0.344 90 c C 0.251 174.243 174.090 -0.165 0.000 1.273 90 c CA -0.397 55.618 56.329 -0.523 0.000 1.879 90 c CB -0.213 41.811 42.510 -0.810 0.000 2.376 90 c HN 0.945 nan 8.230 nan 0.000 0.534 91 A N 4.858 127.588 122.820 -0.150 0.000 2.435 91 A HA 0.901 5.221 4.320 0.000 0.000 0.304 91 A C -1.345 176.126 177.584 -0.189 0.000 1.064 91 A CA -0.417 51.508 52.037 -0.186 0.000 0.727 91 A CB 1.583 20.524 19.000 -0.097 0.000 1.284 91 A HN 0.972 nan 8.150 nan 0.000 0.415 92 V N 0.635 120.387 119.914 -0.270 0.000 2.932 92 V HA 0.822 4.942 4.120 0.000 0.000 0.307 92 V C 0.063 175.952 176.094 -0.342 0.000 1.147 92 V CA 0.140 62.207 62.300 -0.389 0.000 0.951 92 V CB 2.072 33.678 31.823 -0.361 0.000 1.031 92 V HN 1.474 nan 8.190 nan 0.000 0.426 99 D N 1.275 121.644 120.400 -0.052 0.000 2.744 99 D HA 0.423 5.063 4.640 0.000 0.000 0.304 99 D C 0.912 177.215 176.300 0.004 0.000 1.179 99 D CA 0.176 54.153 54.000 -0.038 0.000 1.024 99 D CB 1.197 41.980 40.800 -0.028 0.000 1.453 99 D HN 0.257 nan 8.370 nan 0.000 0.529 100 S N -1.542 114.151 115.700 -0.013 0.000 2.481 100 S HA -0.077 4.393 4.470 0.000 0.000 0.231 100 S C 0.696 175.432 174.600 0.226 0.000 0.996 100 S CA 0.269 58.492 58.200 0.038 0.000 0.942 100 S CB -0.347 62.823 63.200 -0.050 0.000 0.768 100 S HN 0.535 nan 8.310 nan 0.000 0.520 101 W N 2.369 123.652 121.300 -0.029 0.000 3.008 101 W HA 0.554 5.214 4.660 -0.000 0.000 0.355 101 W C 1.144 177.647 176.519 -0.025 0.000 1.095 101 W CA -1.472 55.859 57.345 -0.023 0.000 1.738 101 W CB -0.598 28.849 29.460 -0.021 0.000 1.091 101 W HN 0.293 nan 8.180 nan 0.000 0.574 102 G N 1.196 110.102 108.800 0.176 0.000 2.606 102 G HA2 0.232 4.192 3.960 0.000 0.000 0.252 102 G HA3 0.232 4.192 3.960 0.000 0.000 0.252 102 G C -0.180 174.744 174.900 0.040 0.000 1.206 102 G CA -0.468 44.679 45.100 0.078 0.000 0.861 102 G HN -0.126 nan 8.290 nan 0.000 0.561 103 K N 0.313 120.718 120.400 0.008 0.000 2.205 103 K HA 0.229 4.549 4.320 0.000 0.000 0.279 103 K C -0.176 176.393 176.600 -0.051 0.000 1.027 103 K CA -0.668 55.614 56.287 -0.008 0.000 0.932 103 K CB 1.184 33.681 32.500 -0.005 0.000 1.032 103 K HN 0.102 nan 8.250 nan 0.000 0.466 104 L N 3.461 124.640 121.223 -0.073 0.000 2.380 104 L HA 0.123 4.463 4.340 0.000 0.000 0.273 104 L C -0.142 176.507 176.870 -0.369 0.000 1.138 104 L CA 0.640 55.337 54.840 -0.239 0.000 0.832 104 L CB 0.950 42.844 42.059 -0.275 0.000 1.124 104 L HN 0.671 nan 8.230 nan 0.000 0.454 105 Q N 4.082 123.580 119.800 -0.504 0.000 2.292 105 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 105 Q C -1.384 174.336 176.000 -0.467 0.000 1.024 105 Q CA -0.466 55.127 55.803 -0.350 0.000 0.768 105 Q CB 2.212 30.872 28.738 -0.131 0.000 1.250 105 Q HN 0.332 nan 8.270 nan 0.000 0.447 106 F N -0.146 119.786 119.950 -0.030 0.000 2.497 106 F HA 0.704 5.231 4.527 0.000 0.000 0.331 106 F C 1.102 176.882 175.800 -0.034 0.000 1.060 106 F CA -0.812 57.162 58.000 -0.043 0.000 0.989 106 F CB 0.810 39.764 39.000 -0.076 0.000 1.245 106 F HN 0.503 nan 8.300 nan 0.000 0.486 107 G N -0.494 108.399 108.800 0.156 0.000 2.502 107 G HA2 0.468 4.428 3.960 0.000 0.000 0.305 107 G HA3 0.468 4.428 3.960 0.000 0.000 0.305 107 G C 0.562 175.521 174.900 0.099 0.000 1.190 107 G CA -0.349 44.805 45.100 0.089 0.000 0.933 107 G HN 0.880 nan 8.290 nan 0.000 0.503 108 A N -0.939 121.925 122.820 0.074 0.000 2.070 108 A HA 0.449 4.769 4.320 0.000 0.000 0.220 108 A C 1.559 179.180 177.584 0.062 0.000 1.159 108 A CA 1.756 53.828 52.037 0.058 0.000 0.656 108 A CB -0.922 18.108 19.000 0.050 0.000 0.800 108 A HN 2.602 nan 8.150 nan 0.000 0.453 109 G N -2.610 106.245 108.800 0.092 0.000 2.788 109 G HA2 0.220 4.180 3.960 0.000 0.000 0.686 109 G HA3 0.220 4.180 3.960 0.000 0.000 0.686 109 G C -0.332 174.648 174.900 0.134 0.000 1.147 109 G CA -0.103 45.069 45.100 0.120 0.000 0.755 109 G HN 1.096 nan 8.290 nan 0.000 0.634 110 T N 1.029 115.699 114.554 0.193 0.000 2.809 110 T HA 0.605 4.955 4.350 0.000 0.000 0.284 110 T C 0.107 174.921 174.700 0.190 0.000 0.992 110 T CA -0.188 62.015 62.100 0.172 0.000 0.957 110 T CB 1.331 70.302 68.868 0.173 0.000 0.942 110 T HN 0.783 nan 8.240 nan 0.000 0.439 111 Q N 3.817 123.699 119.800 0.137 0.000 2.288 111 Q HA 0.542 4.882 4.340 0.000 0.000 0.258 111 Q C -1.179 174.902 176.000 0.135 0.000 0.957 111 Q CA -0.523 55.362 55.803 0.136 0.000 0.919 111 Q CB 0.825 29.618 28.738 0.092 0.000 1.185 111 Q HN 0.550 nan 8.270 nan 0.000 0.408 112 V N 5.070 125.092 119.914 0.181 0.000 2.448 112 V HA 0.419 4.539 4.120 0.000 0.000 0.295 112 V C -0.550 175.627 176.094 0.138 0.000 1.025 112 V CA -0.750 61.636 62.300 0.143 0.000 0.859 112 V CB 1.636 33.551 31.823 0.153 0.000 0.988 112 V HN 0.643 nan 8.190 nan 0.000 0.431 113 V N 3.235 123.205 119.914 0.094 0.000 2.409 113 V HA 0.617 4.737 4.120 0.000 0.000 0.290 113 V C -0.462 175.673 176.094 0.069 0.000 1.017 113 V CA -0.678 61.673 62.300 0.086 0.000 0.841 113 V CB 1.452 33.315 31.823 0.067 0.000 1.003 113 V HN 0.464 nan 8.190 nan 0.000 0.426 114 V N 4.019 123.980 119.914 0.078 0.000 2.304 114 V HA 0.309 4.429 4.120 0.000 0.000 0.262 114 V C 1.003 177.126 176.094 0.049 0.000 1.061 114 V CA 0.291 62.627 62.300 0.060 0.000 0.872 114 V CB 0.745 32.611 31.823 0.071 0.000 1.077 114 V HN 1.048 nan 8.190 nan 0.000 0.480 115 T N 7.933 122.510 114.554 0.037 0.000 2.901 115 T HA 0.295 4.645 4.350 0.000 0.000 0.301 115 T C -2.206 172.509 174.700 0.025 0.000 1.012 115 T CA -1.163 60.955 62.100 0.030 0.000 1.135 115 T CB 1.048 69.930 68.868 0.025 0.000 0.936 115 T HN 0.521 nan 8.240 nan 0.000 0.539 116 P HA 0.327 nan 4.420 nan 0.000 0.282 116 P C -0.932 176.376 177.300 0.013 0.000 1.249 116 P CA -0.600 62.511 63.100 0.018 0.000 0.806 116 P CB 0.637 32.347 31.700 0.017 0.000 0.984 117 D N 2.324 122.731 120.400 0.011 0.000 2.348 117 D HA 0.129 4.769 4.640 0.000 0.000 0.259 117 D C 0.286 176.590 176.300 0.007 0.000 1.296 117 D CA 0.237 54.242 54.000 0.008 0.000 0.931 117 D CB -0.411 40.393 40.800 0.007 0.000 1.067 117 D HN 0.279 nan 8.370 nan 0.000 0.503 118 I N -0.581 119.994 120.570 0.007 0.000 2.385 118 I HA 0.261 4.431 4.170 0.000 0.000 0.294 118 I C 0.472 176.591 176.117 0.005 0.000 0.988 118 I CA -0.695 60.609 61.300 0.006 0.000 1.265 118 I CB 1.750 39.754 38.000 0.006 0.000 1.388 118 I HN -0.005 nan 8.210 nan 0.000 0.480 119 Q N 3.801 123.604 119.800 0.004 0.000 2.360 119 Q HA 0.231 4.571 4.340 0.000 0.000 0.202 119 Q C -0.691 175.311 176.000 0.003 0.000 0.915 119 Q CA 0.356 56.161 55.803 0.003 0.000 0.943 119 Q CB -0.067 28.672 28.738 0.003 0.000 1.064 119 Q HN 0.715 nan 8.270 nan 0.000 0.511 120 N N 1.044 119.746 118.700 0.003 0.000 3.570 120 N HA 0.145 4.885 4.740 0.000 0.000 0.193 120 N C -2.589 172.923 175.510 0.003 0.000 1.465 120 N CA -0.375 52.677 53.050 0.003 0.000 0.791 120 N CB 1.140 39.629 38.487 0.002 0.000 1.677 120 N HN 0.116 nan 8.380 nan 0.000 0.678 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P CA 0.000 63.102 63.100 0.004 0.000 0.800 121 P CB 0.000 31.703 31.700 0.004 0.000 0.726