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 3ff2_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSNLETAKA XIAAYNAQDV DTYVSYXTDD ACEANYRGDV VREGKEGTRS DATA SEQUENCE GLAAAFARWP QNHAEIKDAQ QVGTYVLXRE HVTRGPATDG SPLVEPFDVV DATA SEQUENCE AVYSFEGDKC SRVEFIR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 0 G C 0.000 174.883 174.900 -0.029 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 3 N N 0.128 118.552 118.700 -0.460 0.000 2.188 3 N HA -0.016 4.716 4.740 -0.014 0.000 0.184 3 N C 1.608 176.756 175.510 -0.602 0.000 1.018 3 N CA 1.300 53.803 53.050 -0.912 0.000 0.858 3 N CB -0.801 36.853 38.487 -1.387 0.000 0.989 3 N HN 0.564 nan 8.380 nan 0.000 0.426 4 L N 1.701 122.703 121.223 -0.368 0.000 2.017 4 L HA -0.126 4.206 4.340 -0.014 0.000 0.208 4 L C 1.768 178.503 176.870 -0.225 0.000 1.073 4 L CA 1.758 56.452 54.840 -0.243 0.000 0.745 4 L CB -0.564 41.396 42.059 -0.166 0.000 0.894 4 L HN 0.150 nan 8.230 nan 0.000 0.432 5 E N -1.358 118.716 120.200 -0.210 0.000 2.106 5 E HA -0.178 4.164 4.350 -0.014 0.000 0.192 5 E C 1.926 178.381 176.600 -0.242 0.000 0.984 5 E CA 1.630 57.918 56.400 -0.186 0.000 0.806 5 E CB -0.184 29.429 29.700 -0.146 0.000 0.750 5 E HN 0.542 nan 8.360 nan 0.000 0.458 6 T N 0.915 115.307 114.554 -0.270 0.000 2.708 6 T HA -0.171 4.171 4.350 -0.014 0.000 0.266 6 T C 2.046 176.549 174.700 -0.328 0.000 1.037 6 T CA 1.275 63.175 62.100 -0.333 0.000 1.146 6 T CB -0.288 68.506 68.868 -0.123 0.000 0.865 6 T HN 0.256 nan 8.240 nan 0.000 0.435 7 A N 1.713 124.385 122.820 -0.246 0.000 1.908 7 A HA -0.159 4.152 4.320 -0.014 0.000 0.218 7 A C 2.259 179.614 177.584 -0.382 0.000 1.181 7 A CA 1.707 53.456 52.037 -0.480 0.000 0.627 7 A CB -0.482 18.028 19.000 -0.817 0.000 0.818 7 A HN 0.461 nan 8.150 nan 0.000 0.445 8 K N -0.200 120.033 120.400 -0.278 0.000 2.097 8 K HA 0.063 4.374 4.320 -0.014 0.000 0.206 8 K C 1.317 177.832 176.600 -0.142 0.000 1.049 8 K CA 0.585 56.766 56.287 -0.176 0.000 0.933 8 K CB -0.400 32.017 32.500 -0.137 0.000 0.717 8 K HN 0.529 nan 8.250 nan 0.000 0.442 12 A N 1.458 124.355 122.820 0.129 0.000 1.883 12 A HA -0.080 4.231 4.320 -0.014 0.000 0.217 12 A C 2.342 180.031 177.584 0.176 0.000 1.186 12 A CA 2.816 54.923 52.037 0.118 0.000 0.624 12 A CB -0.606 18.438 19.000 0.073 0.000 0.822 12 A HN 0.435 nan 8.150 nan 0.000 0.444 13 A N -1.796 121.177 122.820 0.255 0.000 1.930 13 A HA -0.071 4.241 4.320 -0.014 0.000 0.217 13 A C 2.138 179.915 177.584 0.321 0.000 1.175 13 A CA 1.606 53.823 52.037 0.300 0.000 0.627 13 A CB -0.766 18.482 19.000 0.413 0.000 0.815 13 A HN 0.754 nan 8.150 nan 0.000 0.443 14 Y N 1.281 121.765 120.300 0.308 0.000 2.145 14 Y HA -0.211 4.332 4.550 -0.011 0.000 0.286 14 Y C 2.133 177.982 175.900 -0.086 0.000 1.145 14 Y CA 2.153 60.387 58.100 0.223 0.000 1.148 14 Y CB -0.206 38.453 38.460 0.331 0.000 0.981 14 Y HN 0.306 nan 8.280 nan 0.000 0.507 15 N N 0.374 119.164 118.700 0.151 0.000 2.309 15 N HA -0.101 4.631 4.740 -0.014 0.000 0.182 15 N C 1.591 177.051 175.510 -0.085 0.000 1.018 15 N CA 1.208 54.249 53.050 -0.015 0.000 0.876 15 N CB -0.472 38.023 38.487 0.013 0.000 0.972 15 N HN 0.505 nan 8.380 nan 0.000 0.434 16 A N 0.344 123.127 122.820 -0.061 0.000 2.238 16 A HA 0.014 4.326 4.320 -0.014 0.000 0.208 16 A C 0.471 177.944 177.584 -0.185 0.000 1.177 16 A CA -0.008 51.988 52.037 -0.069 0.000 0.804 16 A CB -0.176 18.833 19.000 0.015 0.000 0.823 16 A HN 0.294 nan 8.150 nan 0.000 0.482 17 Q N -0.106 119.425 119.800 -0.448 0.000 2.435 17 Q HA -0.209 4.122 4.340 -0.014 0.000 0.312 17 Q C -0.685 175.239 176.000 -0.127 0.000 1.333 17 Q CA 0.843 56.173 55.803 -0.790 0.000 0.883 17 Q CB -1.411 26.826 28.738 -0.834 0.000 1.170 17 Q HN 0.691 nan 8.270 nan 0.000 0.443 18 D N 0.316 120.749 120.400 0.054 0.000 2.493 18 D HA 0.220 4.852 4.640 -0.014 0.000 0.235 18 D C 0.423 176.898 176.300 0.293 0.000 1.117 18 D CA -0.249 53.852 54.000 0.168 0.000 0.930 18 D CB 1.173 42.057 40.800 0.140 0.000 1.010 18 D HN 0.075 nan 8.370 nan 0.000 0.514 19 V N 3.512 123.614 119.914 0.313 0.000 2.667 19 V HA -0.126 3.986 4.120 -0.014 0.000 0.252 19 V C 1.211 177.449 176.094 0.239 0.000 1.065 19 V CA 1.534 64.006 62.300 0.287 0.000 1.083 19 V CB 0.069 31.974 31.823 0.135 0.000 0.692 19 V HN 0.386 nan 8.190 nan 0.000 0.468 20 D N -0.436 120.067 120.400 0.173 0.000 2.123 20 D HA -0.101 4.530 4.640 -0.014 0.000 0.200 20 D C 2.242 178.612 176.300 0.116 0.000 0.976 20 D CA 1.779 55.850 54.000 0.119 0.000 0.831 20 D CB -0.385 40.460 40.800 0.074 0.000 0.974 20 D HN 0.413 nan 8.370 nan 0.000 0.469 21 T N 0.181 114.825 114.554 0.151 0.000 2.708 21 T HA -0.198 4.143 4.350 -0.014 0.000 0.266 21 T C 1.774 176.624 174.700 0.250 0.000 1.037 21 T CA 0.938 63.127 62.100 0.149 0.000 1.146 21 T CB -0.509 68.478 68.868 0.199 0.000 0.865 21 T HN 0.185 nan 8.240 nan 0.000 0.435 22 Y N 2.303 122.746 120.300 0.240 0.000 2.081 22 Y HA -0.227 4.316 4.550 -0.011 0.000 0.280 22 Y C 2.429 178.482 175.900 0.254 0.000 1.163 22 Y CA 1.698 59.988 58.100 0.316 0.000 1.135 22 Y CB -0.534 38.126 38.460 0.332 0.000 0.970 22 Y HN 0.119 nan 8.280 nan 0.000 0.498 23 V N -1.278 118.858 119.914 0.371 0.000 3.041 23 V HA -0.107 4.004 4.120 -0.014 0.000 0.260 23 V C 2.130 178.250 176.094 0.044 0.000 1.105 23 V CA 1.568 63.998 62.300 0.217 0.000 1.125 23 V CB -1.237 30.707 31.823 0.202 0.000 0.730 23 V HN 0.544 nan 8.190 nan 0.000 0.479 24 S N -0.874 114.784 115.700 -0.069 0.000 2.469 24 S HA -0.055 4.407 4.470 -0.014 0.000 0.238 24 S C 0.808 175.181 174.600 -0.379 0.000 0.998 24 S CA 0.506 58.551 58.200 -0.260 0.000 0.957 24 S CB -0.821 62.135 63.200 -0.407 0.000 0.764 24 S HN 0.694 nan 8.310 nan 0.000 0.514 28 D N 0.494 120.895 120.400 0.002 0.000 2.178 28 D HA -0.020 4.611 4.640 -0.014 0.000 0.201 28 D C 0.982 177.285 176.300 0.006 0.000 0.980 28 D CA 1.261 55.265 54.000 0.005 0.000 0.842 28 D CB 0.031 40.833 40.800 0.004 0.000 0.948 28 D HN 0.637 nan 8.370 nan 0.000 0.472 29 D N -0.079 120.322 120.400 0.001 0.000 2.363 29 D HA 0.188 4.820 4.640 -0.014 0.000 0.214 29 D C 0.342 176.641 176.300 -0.002 0.000 1.093 29 D CA -0.069 53.932 54.000 0.001 0.000 0.837 29 D CB 0.061 40.860 40.800 -0.002 0.000 0.948 29 D HN 0.016 nan 8.370 nan 0.000 0.507 30 A N 0.406 123.223 122.820 -0.005 0.000 2.531 30 A HA 0.230 4.541 4.320 -0.014 0.000 0.236 30 A C 0.398 177.984 177.584 0.004 0.000 1.062 30 A CA 0.094 52.123 52.037 -0.014 0.000 0.760 30 A CB 0.184 19.171 19.000 -0.022 0.000 0.995 30 A HN 0.308 nan 8.150 nan 0.000 0.501 31 C N 1.139 120.435 119.300 -0.008 0.000 2.667 31 C HA 0.639 5.090 4.460 -0.014 0.000 0.323 31 C C 0.005 174.989 174.990 -0.010 0.000 1.214 31 C CA -0.710 58.310 59.018 0.005 0.000 1.721 31 C CB 1.374 29.113 27.740 -0.002 0.000 2.275 31 C HN 0.873 nan 8.230 nan 0.000 0.491 32 E N 0.945 121.165 120.200 0.034 0.000 2.171 32 E HA 0.661 5.003 4.350 -0.014 0.000 0.271 32 E C -0.630 176.018 176.600 0.080 0.000 0.916 32 E CA -0.140 56.285 56.400 0.042 0.000 0.774 32 E CB 1.971 31.803 29.700 0.219 0.000 1.128 32 E HN 0.796 nan 8.360 nan 0.000 0.403 33 A N 3.428 126.251 122.820 0.006 0.000 2.587 33 A HA 0.463 4.775 4.320 -0.014 0.000 0.293 33 A C -0.946 176.701 177.584 0.104 0.000 1.087 33 A CA -1.005 51.064 52.037 0.054 0.000 0.692 33 A CB 1.262 20.258 19.000 -0.008 0.000 1.291 33 A HN 0.547 nan 8.150 nan 0.000 0.407 34 N N 0.826 119.607 118.700 0.136 0.000 2.520 34 N HA 0.224 4.956 4.740 -0.014 0.000 0.273 34 N C -0.605 174.962 175.510 0.096 0.000 1.155 34 N CA 0.140 53.283 53.050 0.155 0.000 0.967 34 N CB 0.620 39.179 38.487 0.121 0.000 1.092 34 N HN 0.657 nan 8.380 nan 0.000 0.457 35 Y N 3.041 123.346 120.300 0.009 0.000 2.810 35 Y HA -0.148 4.393 4.550 -0.015 0.000 0.332 35 Y C 0.996 176.890 175.900 -0.010 0.000 1.243 35 Y CA 0.349 58.437 58.100 -0.021 0.000 1.537 35 Y CB 0.291 38.742 38.460 -0.016 0.000 1.265 35 Y HN 0.511 nan 8.280 nan 0.000 0.572 36 R N 2.561 122.694 120.500 -0.611 0.000 3.610 36 R HA -0.217 4.114 4.340 -0.014 0.000 0.274 36 R C 0.139 176.313 176.300 -0.209 0.000 1.123 36 R CA 0.967 56.781 56.100 -0.477 0.000 0.747 36 R CB -2.103 27.817 30.300 -0.633 0.000 1.149 36 R HN 0.971 nan 8.270 nan 0.000 0.471 37 G N -0.868 107.862 108.800 -0.118 0.000 3.085 37 G HA2 0.432 4.383 3.960 -0.014 0.000 0.264 37 G HA3 0.432 4.383 3.960 -0.014 0.000 0.264 37 G C -1.123 173.762 174.900 -0.024 0.000 1.206 37 G CA -0.580 44.490 45.100 -0.049 0.000 0.809 37 G HN 0.006 nan 8.290 nan 0.000 0.592 38 D N 0.160 120.560 120.400 -0.000 0.000 2.304 38 D HA 0.371 5.002 4.640 -0.014 0.000 0.247 38 D C 0.481 176.795 176.300 0.024 0.000 1.089 38 D CA -0.136 53.868 54.000 0.007 0.000 0.910 38 D CB 2.017 42.823 40.800 0.010 0.000 1.199 38 D HN 0.054 nan 8.370 nan 0.000 0.426 39 V N 1.994 121.919 119.914 0.018 0.000 2.599 39 V HA -0.030 4.082 4.120 -0.014 0.000 0.300 39 V C 1.623 177.744 176.094 0.045 0.000 1.034 39 V CA 0.119 62.437 62.300 0.030 0.000 1.115 39 V CB 1.166 32.999 31.823 0.017 0.000 0.934 39 V HN 0.501 nan 8.190 nan 0.000 0.485 40 V N 2.623 122.582 119.914 0.075 0.000 3.085 40 V HA 0.385 4.496 4.120 -0.014 0.000 0.245 40 V C 0.802 176.934 176.094 0.065 0.000 1.114 40 V CA 0.279 62.626 62.300 0.077 0.000 1.108 40 V CB -0.102 31.789 31.823 0.112 0.000 0.798 40 V HN 0.750 nan 8.190 nan 0.000 0.471 41 R N 1.224 121.769 120.500 0.075 0.000 2.502 41 R HA 0.558 4.890 4.340 -0.014 0.000 0.298 41 R C -1.317 175.011 176.300 0.046 0.000 1.018 41 R CA -0.351 55.783 56.100 0.057 0.000 0.899 41 R CB 2.157 32.501 30.300 0.073 0.000 1.181 41 R HN 0.369 nan 8.270 nan 0.000 0.444 42 E N 2.049 122.267 120.200 0.030 0.000 2.081 42 E HA 0.461 4.803 4.350 -0.014 0.000 0.276 42 E C 0.002 176.615 176.600 0.021 0.000 0.950 42 E CA 0.279 56.692 56.400 0.021 0.000 0.776 42 E CB 1.202 30.910 29.700 0.013 0.000 1.094 42 E HN 0.756 nan 8.360 nan 0.000 0.402 43 G N 4.150 112.963 108.800 0.021 0.000 2.758 43 G HA2 -0.274 3.677 3.960 -0.014 0.000 0.686 43 G HA3 -0.274 3.677 3.960 -0.014 0.000 0.686 43 G C 0.601 175.521 174.900 0.034 0.000 1.389 43 G CA -0.116 44.997 45.100 0.021 0.000 0.845 43 G HN 0.601 nan 8.290 nan 0.000 0.572 44 K N -0.005 120.415 120.400 0.033 0.000 2.059 44 K HA -0.195 4.116 4.320 -0.014 0.000 0.212 44 K C 2.223 178.852 176.600 0.049 0.000 1.050 44 K CA 2.278 58.594 56.287 0.048 0.000 0.927 44 K CB -0.145 32.376 32.500 0.035 0.000 0.714 44 K HN 0.588 nan 8.250 nan 0.000 0.447 45 E N -0.814 119.405 120.200 0.031 0.000 2.107 45 E HA -0.094 4.248 4.350 -0.014 0.000 0.191 45 E C 2.030 178.640 176.600 0.017 0.000 0.982 45 E CA 1.094 57.507 56.400 0.022 0.000 0.809 45 E CB -0.298 29.410 29.700 0.014 0.000 0.756 45 E HN 0.524 nan 8.360 nan 0.000 0.459 46 G N 0.769 109.580 108.800 0.018 0.000 2.422 46 G HA2 -0.216 3.736 3.960 -0.014 0.000 0.218 46 G HA3 -0.216 3.736 3.960 -0.014 0.000 0.218 46 G C 1.646 176.554 174.900 0.014 0.000 1.140 46 G CA 1.284 46.392 45.100 0.012 0.000 0.775 46 G HN 0.223 nan 8.290 nan 0.000 0.545 47 T N -0.041 114.536 114.554 0.038 0.000 2.857 47 T HA -0.016 4.326 4.350 -0.014 0.000 0.266 47 T C 2.297 177.002 174.700 0.008 0.000 1.048 47 T CA 0.900 63.032 62.100 0.053 0.000 1.139 47 T CB -0.030 68.919 68.868 0.135 0.000 0.874 47 T HN 0.247 nan 8.240 nan 0.000 0.455 48 R N 1.213 121.729 120.500 0.026 0.000 2.070 48 R HA -0.128 4.204 4.340 -0.014 0.000 0.233 48 R C 2.787 179.059 176.300 -0.046 0.000 1.137 48 R CA 2.004 58.109 56.100 0.009 0.000 0.945 48 R CB -0.324 29.994 30.300 0.031 0.000 0.845 48 R HN 0.510 nan 8.270 nan 0.000 0.430 49 S N -0.918 114.759 115.700 -0.037 0.000 2.387 49 S HA -0.020 4.442 4.470 -0.014 0.000 0.226 49 S C 2.143 176.690 174.600 -0.087 0.000 1.026 49 S CA 0.823 58.992 58.200 -0.052 0.000 0.972 49 S CB -0.522 62.659 63.200 -0.031 0.000 0.814 49 S HN 0.498 nan 8.310 nan 0.000 0.477 50 G N 2.177 110.927 108.800 -0.083 0.000 2.421 50 G HA2 -0.026 3.926 3.960 -0.014 0.000 0.216 50 G HA3 -0.026 3.926 3.960 -0.014 0.000 0.216 50 G C 1.468 176.244 174.900 -0.207 0.000 1.171 50 G CA 0.858 45.895 45.100 -0.104 0.000 0.775 50 G HN 0.483 nan 8.290 nan 0.000 0.543 51 L N 0.652 121.683 121.223 -0.320 0.000 2.083 51 L HA -0.075 4.257 4.340 -0.014 0.000 0.209 51 L C 3.401 179.736 176.870 -0.892 0.000 1.083 51 L CA 0.977 55.372 54.840 -0.741 0.000 0.752 51 L CB -0.397 41.156 42.059 -0.844 0.000 0.899 51 L HN 0.325 nan 8.230 nan 0.000 0.433 52 A N -0.002 122.561 122.820 -0.429 0.000 1.933 52 A HA -0.134 4.177 4.320 -0.014 0.000 0.218 52 A C 2.521 180.014 177.584 -0.151 0.000 1.175 52 A CA 1.644 53.553 52.037 -0.213 0.000 0.628 52 A CB -0.568 18.384 19.000 -0.081 0.000 0.814 52 A HN 0.400 nan 8.150 nan 0.000 0.444 53 A N -0.191 122.529 122.820 -0.167 0.000 1.930 53 A HA 0.229 4.540 4.320 -0.014 0.000 0.217 53 A C 2.484 179.980 177.584 -0.147 0.000 1.175 53 A CA 1.853 53.811 52.037 -0.132 0.000 0.627 53 A CB -0.936 17.992 19.000 -0.121 0.000 0.815 53 A HN 0.988 nan 8.150 nan 0.000 0.443 54 A N -0.696 122.029 122.820 -0.159 0.000 1.902 54 A HA 0.003 4.315 4.320 -0.014 0.000 0.217 54 A C 1.882 179.574 177.584 0.179 0.000 1.181 54 A CA 1.612 53.647 52.037 -0.004 0.000 0.623 54 A CB -0.730 18.323 19.000 0.089 0.000 0.818 54 A HN 0.433 nan 8.150 nan 0.000 0.443 55 F N 0.177 120.119 119.950 -0.013 0.000 2.186 55 F HA -0.027 4.489 4.527 -0.019 0.000 0.299 55 F C 2.800 178.582 175.800 -0.030 0.000 1.090 55 F CA 0.199 58.185 58.000 -0.024 0.000 1.307 55 F CB -1.273 37.683 39.000 -0.073 0.000 1.019 55 F HN 0.281 nan 8.300 nan 0.000 0.489 56 A N 0.015 122.901 122.820 0.110 0.000 1.930 56 A HA -0.193 4.118 4.320 -0.014 0.000 0.217 56 A C 2.428 179.969 177.584 -0.071 0.000 1.175 56 A CA 1.669 53.712 52.037 0.010 0.000 0.627 56 A CB -0.748 18.234 19.000 -0.031 0.000 0.815 56 A HN 0.321 nan 8.150 nan 0.000 0.443 57 R N -1.858 118.528 120.500 -0.190 0.000 2.073 57 R HA -0.095 4.236 4.340 -0.014 0.000 0.229 57 R C -0.207 175.851 176.300 -0.404 0.000 1.120 57 R CA 1.005 56.834 56.100 -0.452 0.000 0.967 57 R CB -0.016 29.748 30.300 -0.894 0.000 0.862 57 R HN 0.592 nan 8.270 nan 0.000 0.436 58 W N 0.609 121.938 121.300 0.047 0.000 2.319 58 W HA 0.340 5.000 4.660 0.001 0.000 0.288 58 W C -2.396 174.137 176.519 0.022 0.000 0.959 58 W CA -2.477 54.891 57.345 0.038 0.000 1.784 58 W CB 1.288 30.778 29.460 0.050 0.000 1.848 58 W HN 0.072 nan 8.180 nan 0.000 0.408 59 P HA -0.175 nan 4.420 nan 0.000 0.222 59 P C 1.417 178.739 177.300 0.036 0.000 1.147 59 P CA 1.747 64.892 63.100 0.074 0.000 0.790 59 P CB 0.440 32.167 31.700 0.045 0.000 0.780 60 Q N -1.245 118.601 119.800 0.076 0.000 2.360 60 Q HA 0.062 4.394 4.340 -0.014 0.000 0.202 60 Q C 0.362 176.385 176.000 0.038 0.000 0.915 60 Q CA -0.141 55.685 55.803 0.039 0.000 0.943 60 Q CB -1.057 27.705 28.738 0.040 0.000 1.064 60 Q HN 0.297 nan 8.270 nan 0.000 0.511 61 N N 1.777 120.508 118.700 0.052 0.000 2.292 61 N HA -0.116 4.616 4.740 -0.014 0.000 0.258 61 N C -1.031 174.496 175.510 0.029 0.000 1.261 61 N CA 0.628 53.689 53.050 0.018 0.000 0.845 61 N CB 0.194 38.715 38.487 0.056 0.000 1.064 61 N HN 0.111 nan 8.380 nan 0.000 0.471 62 H N 1.516 120.555 119.070 -0.051 0.000 2.954 62 H HA 0.605 5.152 4.556 -0.015 0.000 0.361 62 H C -1.510 173.837 175.328 0.031 0.000 1.122 62 H CA -0.748 55.302 56.048 0.004 0.000 1.217 62 H CB 1.311 31.061 29.762 -0.020 0.000 1.776 62 H HN 0.626 nan 8.280 nan 0.000 0.533 63 A N 4.254 126.900 122.820 -0.289 0.000 2.287 63 A HA 0.354 4.666 4.320 -0.014 0.000 0.317 63 A C -0.547 176.862 177.584 -0.292 0.000 1.220 63 A CA -0.708 51.209 52.037 -0.200 0.000 0.835 63 A CB 0.655 19.587 19.000 -0.114 0.000 1.180 63 A HN 0.760 nan 8.150 nan 0.000 0.500 64 E N 3.691 123.869 120.200 -0.036 0.000 2.146 64 E HA 0.375 4.717 4.350 -0.014 0.000 0.282 64 E C -0.810 175.816 176.600 0.043 0.000 0.989 64 E CA -0.646 55.798 56.400 0.073 0.000 0.799 64 E CB 0.535 30.352 29.700 0.195 0.000 1.088 64 E HN 0.514 nan 8.360 nan 0.000 0.397 65 I N 5.264 125.850 120.570 0.026 0.000 2.352 65 I HA 0.088 4.249 4.170 -0.014 0.000 0.290 65 I C 0.973 177.107 176.117 0.028 0.000 1.036 65 I CA -0.240 61.075 61.300 0.025 0.000 1.336 65 I CB 0.914 38.921 38.000 0.012 0.000 1.407 65 I HN 0.533 nan 8.210 nan 0.000 0.497 66 K N 3.064 123.482 120.400 0.030 0.000 2.334 66 K HA 0.171 4.483 4.320 -0.014 0.000 0.195 66 K C -0.094 176.514 176.600 0.013 0.000 1.045 66 K CA 0.397 56.695 56.287 0.019 0.000 1.004 66 K CB 0.395 32.906 32.500 0.019 0.000 0.837 66 K HN 0.683 nan 8.250 nan 0.000 0.510 67 D N -1.086 119.325 120.400 0.018 0.000 2.836 67 D HA 0.447 5.078 4.640 -0.014 0.000 0.215 67 D C -2.018 174.292 176.300 0.016 0.000 1.255 67 D CA -0.342 53.666 54.000 0.013 0.000 0.822 67 D CB 1.594 42.402 40.800 0.013 0.000 1.656 67 D HN 0.040 nan 8.370 nan 0.000 0.511 68 A N 3.170 125.993 122.820 0.005 0.000 2.375 68 A HA 0.698 5.009 4.320 -0.014 0.000 0.295 68 A C -1.280 176.300 177.584 -0.006 0.000 1.066 68 A CA -0.741 51.295 52.037 -0.001 0.000 0.722 68 A CB 1.677 20.662 19.000 -0.024 0.000 1.206 68 A HN 0.332 nan 8.150 nan 0.000 0.435 69 Q N 1.205 121.008 119.800 0.005 0.000 2.347 69 Q HA 0.375 4.706 4.340 -0.014 0.000 0.271 69 Q C -1.127 174.879 176.000 0.010 0.000 1.064 69 Q CA -0.437 55.368 55.803 0.004 0.000 0.800 69 Q CB 2.546 31.293 28.738 0.014 0.000 1.304 69 Q HN 0.863 nan 8.270 nan 0.000 0.438 70 Q N 1.367 121.162 119.800 -0.008 0.000 2.290 70 Q HA 0.526 4.858 4.340 -0.014 0.000 0.259 70 Q C -1.336 174.678 176.000 0.023 0.000 0.941 70 Q CA -0.418 55.382 55.803 -0.005 0.000 0.912 70 Q CB 1.244 29.943 28.738 -0.064 0.000 1.244 70 Q HN 0.397 nan 8.270 nan 0.000 0.441 71 V N 5.239 125.198 119.914 0.076 0.000 2.349 71 V HA 0.528 4.640 4.120 -0.014 0.000 0.284 71 V C 0.838 177.024 176.094 0.153 0.000 1.014 71 V CA 0.244 62.600 62.300 0.094 0.000 0.826 71 V CB 0.392 32.268 31.823 0.087 0.000 1.009 71 V HN 1.127 nan 8.190 nan 0.000 0.431 72 G N 5.332 114.185 108.800 0.088 0.000 2.629 72 G HA2 -0.381 3.571 3.960 -0.014 0.000 0.313 72 G HA3 -0.381 3.571 3.960 -0.014 0.000 0.313 72 G C 1.073 175.974 174.900 0.003 0.000 1.217 72 G CA 1.156 46.296 45.100 0.066 0.000 0.994 72 G HN 1.269 nan 8.290 nan 0.000 0.549 73 T N -2.157 112.363 114.554 -0.056 0.000 3.065 73 T HA 0.406 4.748 4.350 -0.014 0.000 0.252 73 T C 0.945 175.571 174.700 -0.123 0.000 1.099 73 T CA 0.993 62.996 62.100 -0.162 0.000 1.063 73 T CB 0.026 68.765 68.868 -0.215 0.000 0.948 73 T HN 0.522 nan 8.240 nan 0.000 0.506 74 Y N 1.194 121.551 120.300 0.094 0.000 2.304 74 Y HA 0.532 5.073 4.550 -0.014 0.000 0.327 74 Y C 0.217 176.193 175.900 0.127 0.000 1.209 74 Y CA -1.111 57.091 58.100 0.170 0.000 1.299 74 Y CB 0.890 39.420 38.460 0.117 0.000 1.249 74 Y HN -0.112 nan 8.280 nan 0.000 0.519 75 V N 4.787 124.937 119.914 0.393 0.000 2.540 75 V HA 0.423 4.535 4.120 -0.014 0.000 0.302 75 V C -0.443 175.843 176.094 0.319 0.000 1.035 75 V CA -0.739 61.710 62.300 0.249 0.000 0.873 75 V CB 1.344 33.244 31.823 0.128 0.000 0.992 75 V HN 0.507 nan 8.190 nan 0.000 0.428 79 E N 2.268 122.509 120.200 0.069 0.000 2.248 79 E HA 0.208 4.550 4.350 -0.014 0.000 0.267 79 E C -1.518 175.100 176.600 0.031 0.000 0.877 79 E CA -1.059 55.364 56.400 0.040 0.000 0.759 79 E CB 2.352 32.060 29.700 0.014 0.000 1.182 79 E HN 0.428 nan 8.360 nan 0.000 0.418 80 H N 1.673 120.691 119.070 -0.086 0.000 2.541 80 H HA 0.384 4.932 4.556 -0.013 0.000 0.316 80 H C -1.351 173.841 175.328 -0.225 0.000 1.043 80 H CA -0.529 55.435 56.048 -0.139 0.000 1.232 80 H CB 0.684 30.404 29.762 -0.070 0.000 1.406 80 H HN 0.150 nan 8.280 nan 0.000 0.469 81 V N 5.518 124.954 119.914 -0.797 0.000 2.398 81 V HA 0.340 4.452 4.120 -0.014 0.000 0.286 81 V C -0.114 175.486 176.094 -0.824 0.000 1.026 81 V CA -0.636 61.182 62.300 -0.804 0.000 0.868 81 V CB 1.681 32.808 31.823 -1.159 0.000 0.982 81 V HN 0.908 nan 8.190 nan 0.000 0.443 82 T N 5.488 119.792 114.554 -0.415 0.000 2.833 82 T HA 0.336 4.678 4.350 -0.014 0.000 0.297 82 T C 0.923 175.493 174.700 -0.217 0.000 1.015 82 T CA -0.701 61.233 62.100 -0.277 0.000 0.963 82 T CB 1.461 70.256 68.868 -0.121 0.000 0.955 82 T HN 0.494 nan 8.240 nan 0.000 0.449 83 R N 2.120 122.434 120.500 -0.312 0.000 2.081 83 R HA 0.135 4.467 4.340 -0.014 0.000 0.235 83 R C 1.566 177.765 176.300 -0.168 0.000 1.131 83 R CA 1.186 57.018 56.100 -0.447 0.000 0.960 83 R CB -1.008 28.719 30.300 -0.955 0.000 0.856 83 R HN 1.002 nan 8.270 nan 0.000 0.436 84 G N 0.692 109.441 108.800 -0.085 0.000 2.796 84 G HA2 -0.226 3.726 3.960 -0.014 0.000 0.226 84 G HA3 -0.226 3.726 3.960 -0.014 0.000 0.226 84 G C -2.564 172.412 174.900 0.126 0.000 1.381 84 G CA -0.712 44.402 45.100 0.023 0.000 0.867 84 G HN 0.110 nan 8.290 nan 0.000 0.552 85 P HA 0.478 nan 4.420 nan 0.000 0.267 85 P C 0.364 177.807 177.300 0.238 0.000 1.209 85 P CA 0.751 63.947 63.100 0.161 0.000 0.763 85 P CB 0.832 32.587 31.700 0.092 0.000 0.816 86 A N 3.097 126.079 122.820 0.270 0.000 2.366 86 A HA 0.348 4.660 4.320 -0.014 0.000 0.249 86 A C 1.291 178.886 177.584 0.018 0.000 1.084 86 A CA 0.247 52.365 52.037 0.135 0.000 0.794 86 A CB -0.243 18.794 19.000 0.062 0.000 1.034 86 A HN 0.607 nan 8.150 nan 0.000 0.491 87 T N -2.260 112.251 114.554 -0.072 0.000 3.069 87 T HA 0.097 4.439 4.350 -0.014 0.000 0.252 87 T C 0.249 174.910 174.700 -0.066 0.000 1.053 87 T CA 0.711 62.780 62.100 -0.052 0.000 0.964 87 T CB -0.089 68.746 68.868 -0.055 0.000 1.005 87 T HN 0.696 nan 8.240 nan 0.000 0.532 88 D N 0.421 120.765 120.400 -0.094 0.000 2.462 88 D HA 0.275 4.906 4.640 -0.014 0.000 0.221 88 D C 1.544 177.812 176.300 -0.053 0.000 1.173 88 D CA 0.079 54.025 54.000 -0.090 0.000 0.831 88 D CB -0.387 40.326 40.800 -0.145 0.000 1.001 88 D HN 0.424 nan 8.370 nan 0.000 0.499 89 G N 0.712 109.495 108.800 -0.027 0.000 2.184 89 G HA2 -0.315 3.636 3.960 -0.014 0.000 0.264 89 G HA3 -0.315 3.636 3.960 -0.014 0.000 0.264 89 G C 0.472 175.377 174.900 0.009 0.000 0.975 89 G CA 0.527 45.624 45.100 -0.006 0.000 0.642 89 G HN 0.818 nan 8.290 nan 0.000 0.536 90 S N 1.166 116.870 115.700 0.008 0.000 2.585 90 S HA 0.652 5.114 4.470 -0.014 0.000 0.273 90 S C -1.412 173.240 174.600 0.088 0.000 1.339 90 S CA -0.589 57.636 58.200 0.042 0.000 1.028 90 S CB 1.742 64.965 63.200 0.039 0.000 0.906 90 S HN 0.433 nan 8.310 nan 0.000 0.528 91 P HA 0.247 nan 4.420 nan 0.000 0.276 91 P C -0.517 176.861 177.300 0.130 0.000 1.244 91 P CA -0.840 62.316 63.100 0.092 0.000 0.801 91 P CB 0.300 32.040 31.700 0.066 0.000 1.006 92 L N 2.349 123.634 121.223 0.102 0.000 2.615 92 L HA -0.003 4.329 4.340 -0.014 0.000 0.271 92 L C -0.277 176.640 176.870 0.078 0.000 1.183 92 L CA 0.293 55.191 54.840 0.097 0.000 0.933 92 L CB -0.309 41.787 42.059 0.063 0.000 1.199 92 L HN 0.056 nan 8.230 nan 0.000 0.487 93 V N 6.071 126.027 119.914 0.070 0.000 2.508 93 V HA 0.117 4.228 4.120 -0.014 0.000 0.281 93 V C 0.534 176.633 176.094 0.009 0.000 1.041 93 V CA -0.610 61.702 62.300 0.021 0.000 1.016 93 V CB 0.525 32.309 31.823 -0.064 0.000 0.984 93 V HN 0.873 nan 8.190 nan 0.000 0.478 94 E N 6.489 126.712 120.200 0.039 0.000 2.366 94 E HA 0.331 4.672 4.350 -0.014 0.000 0.266 94 E C -2.618 174.017 176.600 0.058 0.000 1.051 94 E CA -1.903 54.522 56.400 0.042 0.000 0.884 94 E CB 0.319 30.048 29.700 0.048 0.000 1.006 94 E HN 0.410 nan 8.360 nan 0.000 0.417 95 P HA 0.013 nan 4.420 nan 0.000 0.266 95 P C -1.100 176.150 177.300 -0.084 0.000 1.193 95 P CA 0.322 63.314 63.100 -0.181 0.000 0.770 95 P CB 0.100 31.695 31.700 -0.175 0.000 0.836 96 F N -0.768 118.985 119.950 -0.329 0.000 2.664 96 F HA 0.659 5.177 4.527 -0.016 0.000 0.317 96 F C -1.003 174.697 175.800 -0.167 0.000 1.108 96 F CA -1.163 56.732 58.000 -0.175 0.000 0.957 96 F CB 1.308 40.232 39.000 -0.126 0.000 1.365 96 F HN 0.049 nan 8.300 nan 0.000 0.475 97 D N 1.207 121.740 120.400 0.222 0.000 2.252 97 D HA 0.593 5.224 4.640 -0.014 0.000 0.245 97 D C -1.268 175.181 176.300 0.247 0.000 1.009 97 D CA -0.361 53.742 54.000 0.170 0.000 0.870 97 D CB 2.712 43.625 40.800 0.188 0.000 1.251 97 D HN 0.606 nan 8.370 nan 0.000 0.460 98 V N 1.006 121.025 119.914 0.175 0.000 3.012 98 V HA 0.362 4.473 4.120 -0.014 0.000 0.307 98 V C -1.476 174.703 176.094 0.141 0.000 1.166 98 V CA -0.561 61.855 62.300 0.194 0.000 0.974 98 V CB 2.330 34.314 31.823 0.269 0.000 1.040 98 V HN 0.296 nan 8.190 nan 0.000 0.428 99 V N 5.433 125.419 119.914 0.120 0.000 2.370 99 V HA 0.770 4.882 4.120 -0.014 0.000 0.279 99 V C 0.563 176.720 176.094 0.106 0.000 1.029 99 V CA 0.003 62.355 62.300 0.087 0.000 0.870 99 V CB 1.331 33.164 31.823 0.017 0.000 0.984 99 V HN 1.158 nan 8.190 nan 0.000 0.451 100 A N 5.329 128.223 122.820 0.124 0.000 2.276 100 A HA 0.708 5.020 4.320 -0.014 0.000 0.300 100 A C -0.425 177.126 177.584 -0.055 0.000 1.235 100 A CA -0.386 51.646 52.037 -0.008 0.000 0.867 100 A CB 0.645 19.691 19.000 0.078 0.000 1.137 100 A HN 0.687 nan 8.150 nan 0.000 0.527 101 V N 3.953 123.738 119.914 -0.215 0.000 2.347 101 V HA 0.254 4.366 4.120 -0.014 0.000 0.280 101 V C -1.080 174.906 176.094 -0.179 0.000 1.021 101 V CA -0.376 61.882 62.300 -0.071 0.000 0.847 101 V CB 0.224 32.007 31.823 -0.066 0.000 0.990 101 V HN 0.708 nan 8.190 nan 0.000 0.444 102 Y N 2.261 122.602 120.300 0.069 0.000 2.367 102 Y HA 0.482 5.023 4.550 -0.015 0.000 0.342 102 Y C 0.969 176.951 175.900 0.136 0.000 0.979 102 Y CA -0.257 57.862 58.100 0.031 0.000 1.161 102 Y CB 1.375 39.907 38.460 0.121 0.000 1.155 102 Y HN 0.585 nan 8.280 nan 0.000 0.503 103 S N 3.594 119.341 115.700 0.078 0.000 2.616 103 S HA 0.650 5.111 4.470 -0.014 0.000 0.277 103 S C -0.997 173.452 174.600 -0.252 0.000 1.234 103 S CA -0.568 57.674 58.200 0.071 0.000 1.028 103 S CB 0.610 63.868 63.200 0.096 0.000 0.988 103 S HN 0.385 nan 8.310 nan 0.000 0.522 104 F N 0.850 120.732 119.950 -0.113 0.000 2.565 104 F HA 0.397 4.916 4.527 -0.014 0.000 0.313 104 F C 0.216 175.956 175.800 -0.100 0.000 1.091 104 F CA -0.661 57.288 58.000 -0.084 0.000 0.915 104 F CB 1.866 40.810 39.000 -0.092 0.000 1.208 104 F HN 0.475 nan 8.300 nan 0.000 0.453 105 E N 1.764 122.011 120.200 0.078 0.000 2.186 105 E HA 0.503 4.845 4.350 -0.014 0.000 0.255 105 E C 0.458 177.104 176.600 0.077 0.000 0.881 105 E CA -0.255 56.171 56.400 0.044 0.000 0.752 105 E CB 1.551 31.256 29.700 0.010 0.000 1.176 105 E HN 0.847 nan 8.360 nan 0.000 0.421 106 G N 3.927 112.765 108.800 0.063 0.000 2.583 106 G HA2 -0.363 3.588 3.960 -0.014 0.000 0.292 106 G HA3 -0.363 3.588 3.960 -0.014 0.000 0.292 106 G C 0.430 175.399 174.900 0.115 0.000 1.203 106 G CA 0.418 45.555 45.100 0.061 0.000 0.987 106 G HN 0.629 nan 8.290 nan 0.000 0.554 107 D N 1.410 121.883 120.400 0.120 0.000 2.350 107 D HA 0.139 4.771 4.640 -0.014 0.000 0.213 107 D C 1.052 177.539 176.300 0.311 0.000 1.031 107 D CA 0.643 54.737 54.000 0.155 0.000 0.861 107 D CB 0.297 41.152 40.800 0.092 0.000 0.926 107 D HN 0.401 nan 8.370 nan 0.000 0.520 108 K N 0.435 120.984 120.400 0.249 0.000 2.130 108 K HA 0.269 4.581 4.320 -0.014 0.000 0.268 108 K C -0.421 176.166 176.600 -0.020 0.000 0.983 108 K CA -0.549 55.838 56.287 0.167 0.000 0.893 108 K CB 2.341 34.887 32.500 0.076 0.000 1.066 108 K HN -0.094 nan 8.250 nan 0.000 0.450 109 C N 3.293 122.434 119.300 -0.265 0.000 2.624 109 C HA 0.051 4.502 4.460 -0.014 0.000 0.397 109 C C 1.646 176.450 174.990 -0.310 0.000 1.331 109 C CA -0.132 58.472 59.018 -0.691 0.000 1.716 109 C CB -1.349 26.067 27.740 -0.540 0.000 2.452 109 C HN 0.945 nan 8.230 nan 0.000 0.586 110 S N 4.845 120.369 115.700 -0.292 0.000 2.503 110 S HA 0.235 4.696 4.470 -0.014 0.000 0.215 110 S C 0.499 175.030 174.600 -0.116 0.000 1.003 110 S CA -0.071 58.045 58.200 -0.140 0.000 0.910 110 S CB 0.083 63.230 63.200 -0.089 0.000 0.790 110 S HN 0.890 nan 8.310 nan 0.000 0.514 111 R N -0.235 120.168 120.500 -0.162 0.000 2.664 111 R HA 0.512 4.843 4.340 -0.014 0.000 0.260 111 R C -2.503 173.658 176.300 -0.231 0.000 1.062 111 R CA -0.404 55.610 56.100 -0.143 0.000 0.902 111 R CB 1.770 32.019 30.300 -0.086 0.000 1.258 111 R HN 0.116 nan 8.270 nan 0.000 0.465 112 V N 2.783 122.515 119.914 -0.304 0.000 2.483 112 V HA 0.469 4.581 4.120 -0.014 0.000 0.297 112 V C -0.607 175.070 176.094 -0.696 0.000 1.027 112 V CA -0.748 61.198 62.300 -0.590 0.000 0.855 112 V CB 1.770 33.206 31.823 -0.645 0.000 0.995 112 V HN 0.720 nan 8.190 nan 0.000 0.424 113 E N 3.418 123.197 120.200 -0.702 0.000 2.256 113 E HA 0.647 4.989 4.350 -0.014 0.000 0.267 113 E C -1.759 174.435 176.600 -0.677 0.000 0.892 113 E CA -0.657 55.392 56.400 -0.584 0.000 0.775 113 E CB 2.752 32.354 29.700 -0.163 0.000 1.207 113 E HN 0.503 nan 8.360 nan 0.000 0.420 114 F N 1.716 121.675 119.950 0.015 0.000 2.444 114 F HA 0.447 4.966 4.527 -0.012 0.000 0.342 114 F C 0.080 175.912 175.800 0.053 0.000 1.121 114 F CA -0.733 57.278 58.000 0.017 0.000 0.997 114 F CB 0.813 39.827 39.000 0.024 0.000 1.130 114 F HN 0.197 nan 8.300 nan 0.000 0.454 115 I N 4.550 125.219 120.570 0.164 0.000 2.339 115 I HA 0.553 4.715 4.170 -0.014 0.000 0.290 115 I C 0.031 176.209 176.117 0.102 0.000 0.994 115 I CA -0.434 60.911 61.300 0.074 0.000 1.191 115 I CB 1.429 39.360 38.000 -0.114 0.000 1.343 115 I HN 0.642 nan 8.210 nan 0.000 0.458 116 R N 0.000 120.556 120.500 0.093 0.000 2.786 116 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 116 R CA 0.000 56.146 56.100 0.076 0.000 0.921 116 R CB 0.000 30.326 30.300 0.043 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535