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 1ijr_1_A DATA FIRST_RESID 1 DATA SEQUENCE APEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS FCLSVRDFDQ DATA SEQUENCE NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA SDGLCTRLSR DATA SEQUENCE PCQT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 P HA 0.102 nan 4.420 nan 0.000 0.252 2 P C 0.048 177.193 177.300 -0.258 0.000 1.183 2 P CA 0.584 63.591 63.100 -0.154 0.000 0.973 2 P CB 0.353 31.978 31.700 -0.125 0.000 0.990 3 E N 6.356 126.298 120.200 -0.429 0.000 2.328 3 E HA 0.000 4.351 4.350 0.000 0.000 0.265 3 E C -1.656 174.479 176.600 -0.774 0.000 1.057 3 E CA -1.610 54.319 56.400 -0.784 0.000 0.916 3 E CB 0.350 29.107 29.700 -1.573 0.000 0.993 3 E HN 0.358 nan 8.360 nan 0.000 0.446 4 P HA -0.169 nan 4.420 nan 0.000 0.218 4 P C 0.870 178.054 177.300 -0.193 0.000 1.146 4 P CA 1.328 64.234 63.100 -0.324 0.000 0.813 4 P CB -0.236 31.376 31.700 -0.147 0.000 0.778 5 W N -2.462 118.838 121.300 0.000 0.000 3.256 5 W HA 0.304 4.964 4.660 0.000 0.000 0.269 5 W C -0.327 176.364 176.519 0.287 0.000 1.310 5 W CA -0.716 56.666 57.345 0.062 0.000 1.673 5 W CB -0.810 28.596 29.460 -0.090 0.000 1.115 5 W HN -0.205 nan 8.180 nan 0.000 0.686 6 F N 2.379 122.248 119.950 -0.134 0.000 2.332 6 F HA 0.412 4.940 4.527 0.000 0.000 0.368 6 F C -1.233 174.509 175.800 -0.096 0.000 1.110 6 F CA -2.537 55.437 58.000 -0.044 0.000 1.087 6 F CB 0.216 38.961 39.000 -0.425 0.000 1.235 6 F HN -0.301 nan 8.300 nan 0.000 0.470 7 F N 6.785 126.436 119.950 -0.499 0.000 2.300 7 F HA 0.360 4.888 4.527 0.000 0.000 0.364 7 F C 1.105 176.543 175.800 -0.604 0.000 1.090 7 F CA -1.021 56.717 58.000 -0.437 0.000 1.200 7 F CB 0.546 39.426 39.000 -0.199 0.000 1.493 7 F HN 0.460 nan 8.300 nan 0.000 0.518 8 K N 1.025 121.019 120.400 -0.677 0.000 1.977 8 K HA -0.242 4.079 4.320 0.000 0.000 0.231 8 K C 0.356 176.864 176.600 -0.153 0.000 1.040 8 K CA 1.473 57.488 56.287 -0.454 0.000 1.029 8 K CB -0.324 32.048 32.500 -0.213 0.000 0.737 8 K HN 0.410 nan 8.250 nan 0.000 0.446 9 N N 1.215 119.867 118.700 -0.080 0.000 2.439 9 N HA 0.217 4.958 4.740 0.000 0.000 0.243 9 N C -1.447 174.066 175.510 0.006 0.000 1.088 9 N CA -0.058 52.980 53.050 -0.020 0.000 0.940 9 N CB 0.570 39.050 38.487 -0.012 0.000 1.180 9 N HN 0.018 nan 8.380 nan 0.000 0.505 10 L N 2.134 123.365 121.223 0.014 0.000 2.830 10 L HA 0.075 4.416 4.340 0.000 0.000 0.259 10 L C 0.110 176.986 176.870 0.010 0.000 0.943 10 L CA -0.351 54.503 54.840 0.023 0.000 0.997 10 L CB 1.397 43.485 42.059 0.049 0.000 1.427 10 L HN 0.407 nan 8.230 nan 0.000 0.456 11 S N 3.495 119.195 115.700 0.000 0.000 2.617 11 S HA 0.278 4.748 4.470 0.000 0.000 0.255 11 S C 1.272 175.860 174.600 -0.020 0.000 1.318 11 S CA 0.269 58.463 58.200 -0.011 0.000 0.978 11 S CB 0.705 63.896 63.200 -0.015 0.000 0.961 11 S HN 0.795 nan 8.310 nan 0.000 0.582 12 R N 0.399 120.869 120.500 -0.050 0.000 2.092 12 R HA -0.078 4.262 4.340 0.000 0.000 0.231 12 R C 1.859 178.138 176.300 -0.035 0.000 1.119 12 R CA 1.406 57.449 56.100 -0.096 0.000 0.970 12 R CB -0.393 29.785 30.300 -0.204 0.000 0.864 12 R HN 0.607 nan 8.270 nan 0.000 0.440 13 K N 0.845 121.229 120.400 -0.028 0.000 2.057 13 K HA -0.094 4.226 4.320 0.000 0.000 0.206 13 K C 1.632 178.233 176.600 0.001 0.000 1.050 13 K CA 1.813 58.097 56.287 -0.006 0.000 0.935 13 K CB -0.226 32.267 32.500 -0.011 0.000 0.715 13 K HN 0.224 nan 8.250 nan 0.000 0.439 14 D N -0.039 120.357 120.400 -0.007 0.000 2.123 14 D HA -0.154 4.487 4.640 0.000 0.000 0.196 14 D C 1.730 178.012 176.300 -0.030 0.000 0.992 14 D CA 1.533 55.525 54.000 -0.013 0.000 0.833 14 D CB -0.281 40.514 40.800 -0.008 0.000 0.954 14 D HN 0.235 nan 8.370 nan 0.000 0.455 15 A N 1.151 123.956 122.820 -0.025 0.000 1.902 15 A HA -0.218 4.102 4.320 0.000 0.000 0.217 15 A C 2.082 179.655 177.584 -0.019 0.000 1.181 15 A CA 1.533 53.541 52.037 -0.048 0.000 0.623 15 A CB -0.508 18.503 19.000 0.019 0.000 0.818 15 A HN 0.230 nan 8.150 nan 0.000 0.443 16 E N -0.529 119.698 120.200 0.044 0.000 2.072 16 E HA -0.184 4.166 4.350 0.000 0.000 0.191 16 E C 2.358 178.957 176.600 -0.001 0.000 0.985 16 E CA 1.142 57.566 56.400 0.039 0.000 0.801 16 E CB -0.182 29.568 29.700 0.083 0.000 0.750 16 E HN 0.557 nan 8.360 nan 0.000 0.452 17 R N 0.547 121.044 120.500 -0.005 0.000 2.066 17 R HA -0.152 4.189 4.340 0.000 0.000 0.232 17 R C 2.449 178.732 176.300 -0.028 0.000 1.131 17 R CA 1.273 57.366 56.100 -0.012 0.000 0.955 17 R CB -0.210 30.085 30.300 -0.008 0.000 0.851 17 R HN 0.023 nan 8.270 nan 0.000 0.432 18 Q N 1.023 120.792 119.800 -0.052 0.000 2.096 18 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 18 Q C 1.916 177.861 176.000 -0.091 0.000 0.982 18 Q CA 1.570 57.324 55.803 -0.081 0.000 0.850 18 Q CB -0.173 28.474 28.738 -0.152 0.000 0.901 18 Q HN 0.324 nan 8.270 nan 0.000 0.422 19 L N -0.669 120.495 121.223 -0.098 0.000 2.156 19 L HA -0.080 4.260 4.340 0.000 0.000 0.208 19 L C 1.919 178.767 176.870 -0.038 0.000 1.095 19 L CA 0.619 55.410 54.840 -0.082 0.000 0.770 19 L CB -0.177 41.832 42.059 -0.083 0.000 0.914 19 L HN 0.257 nan 8.230 nan 0.000 0.439 20 L N -0.515 120.694 121.223 -0.024 0.000 2.492 20 L HA 0.117 4.457 4.340 0.000 0.000 0.223 20 L C 1.410 178.279 176.870 -0.002 0.000 1.132 20 L CA -0.504 54.334 54.840 -0.004 0.000 0.850 20 L CB -0.380 41.681 42.059 0.003 0.000 0.966 20 L HN 0.125 nan 8.230 nan 0.000 0.454 21 A N 0.665 123.479 122.820 -0.011 0.000 2.448 21 A HA 0.284 4.604 4.320 0.000 0.000 0.239 21 A C -2.129 175.454 177.584 -0.001 0.000 1.080 21 A CA -0.830 51.203 52.037 -0.006 0.000 0.779 21 A CB -0.517 18.477 19.000 -0.010 0.000 1.026 21 A HN -0.028 nan 8.150 nan 0.000 0.499 22 P HA 0.364 nan 4.420 nan 0.000 0.269 22 P C 0.976 178.278 177.300 0.003 0.000 1.209 22 P CA 1.463 64.566 63.100 0.004 0.000 0.776 22 P CB 0.824 32.526 31.700 0.003 0.000 0.876 23 G N 1.240 110.043 108.800 0.005 0.000 2.284 23 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 23 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 23 G C 0.235 175.140 174.900 0.008 0.000 1.009 23 G CA -0.442 44.661 45.100 0.006 0.000 0.625 23 G HN 0.550 nan 8.290 nan 0.000 0.501 24 N N 1.256 119.959 118.700 0.006 0.000 2.466 24 N HA 0.713 5.453 4.740 0.000 0.000 0.294 24 N C 0.414 175.939 175.510 0.025 0.000 1.129 24 N CA 0.719 53.775 53.050 0.009 0.000 0.931 24 N CB 1.798 40.281 38.487 -0.008 0.000 1.193 24 N HN 0.647 nan 8.380 nan 0.000 0.500 25 T N -3.195 111.384 114.554 0.042 0.000 2.591 25 T HA 0.218 4.568 4.350 0.000 0.000 0.274 25 T C -0.137 174.632 174.700 0.115 0.000 0.945 25 T CA -0.662 61.481 62.100 0.071 0.000 1.087 25 T CB 0.721 69.628 68.868 0.065 0.000 1.416 25 T HN 0.431 nan 8.240 nan 0.000 0.514 26 H N 0.236 119.325 119.070 0.033 0.000 3.070 26 H HA 0.307 4.864 4.556 0.000 0.000 0.313 26 H C 1.576 176.942 175.328 0.064 0.000 0.997 26 H CA 1.873 57.954 56.048 0.055 0.000 1.438 26 H CB -0.242 29.547 29.762 0.046 0.000 1.455 26 H HN 1.181 nan 8.280 nan 0.000 0.575 27 G N 3.675 112.343 108.800 -0.220 0.000 2.195 27 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 27 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 27 G C 0.299 175.257 174.900 0.097 0.000 0.984 27 G CA 0.215 45.248 45.100 -0.112 0.000 0.633 27 G HN 0.647 nan 8.290 nan 0.000 0.525 28 S N 0.439 116.193 115.700 0.090 0.000 2.572 28 S HA 0.664 5.134 4.470 0.000 0.000 0.279 28 S C -0.071 174.628 174.600 0.166 0.000 1.341 28 S CA 0.701 58.966 58.200 0.109 0.000 1.043 28 S CB 0.356 63.564 63.200 0.014 0.000 0.887 28 S HN 1.276 nan 8.310 nan 0.000 0.516 29 F N 0.683 120.611 119.950 -0.036 0.000 2.745 29 F HA 0.844 5.372 4.527 0.000 0.000 0.316 29 F C -1.588 174.208 175.800 -0.006 0.000 1.155 29 F CA -1.582 56.389 58.000 -0.049 0.000 0.937 29 F CB 0.949 39.905 39.000 -0.074 0.000 1.361 29 F HN 0.444 nan 8.300 nan 0.000 0.472 30 L N 0.012 121.279 121.223 0.073 0.000 2.582 30 L HA 0.751 5.091 4.340 0.000 0.000 0.257 30 L C -1.973 175.052 176.870 0.257 0.000 0.974 30 L CA -0.981 53.896 54.840 0.062 0.000 0.851 30 L CB 2.038 43.894 42.059 -0.339 0.000 1.424 30 L HN 0.778 nan 8.230 nan 0.000 0.412 31 I N 1.949 122.766 120.570 0.412 0.000 2.406 31 I HA 0.675 4.845 4.170 0.000 0.000 0.290 31 I C -0.276 176.049 176.117 0.347 0.000 0.999 31 I CA -0.544 60.991 61.300 0.393 0.000 1.124 31 I CB 1.614 39.875 38.000 0.436 0.000 1.289 31 I HN 0.875 nan 8.210 nan 0.000 0.441 32 R N 4.202 124.874 120.500 0.286 0.000 2.930 32 R HA 0.641 4.981 4.340 0.000 0.000 0.257 32 R C -0.957 175.584 176.300 0.403 0.000 1.107 32 R CA -1.015 55.214 56.100 0.214 0.000 0.999 32 R CB 1.354 31.727 30.300 0.121 0.000 1.209 32 R HN 0.369 nan 8.270 nan 0.000 0.486 33 E N 0.807 121.191 120.200 0.307 0.000 2.349 33 E HA 0.103 4.454 4.350 0.000 0.000 0.265 33 E C -0.566 176.097 176.600 0.106 0.000 1.064 33 E CA -0.361 56.184 56.400 0.242 0.000 0.886 33 E CB 1.480 31.260 29.700 0.132 0.000 1.036 33 E HN 0.423 nan 8.360 nan 0.000 0.413 34 S N 0.941 116.658 115.700 0.028 0.000 2.592 34 S HA 0.013 4.483 4.470 0.000 0.000 0.271 34 S C 0.719 175.310 174.600 -0.015 0.000 1.326 34 S CA -0.220 57.985 58.200 0.007 0.000 1.024 34 S CB 0.675 63.868 63.200 -0.012 0.000 0.921 34 S HN 0.479 nan 8.310 nan 0.000 0.527 35 E N 1.925 122.111 120.200 -0.024 0.000 2.216 35 E HA 0.005 4.355 4.350 0.000 0.000 0.192 35 E C 1.907 178.490 176.600 -0.029 0.000 0.973 35 E CA 0.468 56.851 56.400 -0.028 0.000 0.851 35 E CB 0.020 29.696 29.700 -0.040 0.000 0.804 35 E HN 0.590 nan 8.360 nan 0.000 0.477 36 S N 0.417 116.099 115.700 -0.030 0.000 2.371 36 S HA -0.025 4.445 4.470 0.000 0.000 0.224 36 S C 0.897 175.483 174.600 -0.023 0.000 1.029 36 S CA 0.882 59.066 58.200 -0.026 0.000 0.978 36 S CB 0.201 63.386 63.200 -0.024 0.000 0.833 36 S HN 0.123 nan 8.310 nan 0.000 0.466 37 T N 2.090 116.627 114.554 -0.028 0.000 2.815 37 T HA 0.657 5.007 4.350 0.000 0.000 0.289 37 T C -0.447 174.221 174.700 -0.053 0.000 1.000 37 T CA -0.594 61.486 62.100 -0.034 0.000 0.958 37 T CB 1.587 70.435 68.868 -0.032 0.000 0.944 37 T HN 0.261 nan 8.240 nan 0.000 0.442 38 A N 1.961 124.754 122.820 -0.046 0.000 2.450 38 A HA 0.619 4.939 4.320 0.000 0.000 0.255 38 A C 1.506 179.040 177.584 -0.083 0.000 1.096 38 A CA 0.460 52.464 52.037 -0.055 0.000 0.778 38 A CB -0.609 18.373 19.000 -0.030 0.000 1.031 38 A HN 1.648 nan 8.150 nan 0.000 0.494 39 G N 1.554 110.270 108.800 -0.140 0.000 2.213 39 G HA2 -0.176 3.785 3.960 0.000 0.000 0.226 39 G HA3 -0.176 3.785 3.960 0.000 0.000 0.226 39 G C 0.517 175.194 174.900 -0.373 0.000 0.992 39 G CA 0.353 45.340 45.100 -0.187 0.000 0.632 39 G HN 1.117 nan 8.290 nan 0.000 0.511 40 S N -0.464 115.018 115.700 -0.363 0.000 2.745 40 S HA 0.905 5.376 4.470 0.000 0.000 0.292 40 S C -0.463 173.794 174.600 -0.571 0.000 1.133 40 S CA -0.430 57.549 58.200 -0.369 0.000 0.998 40 S CB 1.242 64.380 63.200 -0.104 0.000 1.087 40 S HN 0.326 nan 8.310 nan 0.000 0.551 41 F N -0.452 119.583 119.950 0.143 0.000 2.631 41 F HA 0.642 5.169 4.527 0.000 0.000 0.328 41 F C -0.122 175.737 175.800 0.099 0.000 1.067 41 F CA -0.815 57.264 58.000 0.132 0.000 0.969 41 F CB 1.402 40.481 39.000 0.132 0.000 1.332 41 F HN 0.384 nan 8.300 nan 0.000 0.490 42 C N 1.490 120.989 119.300 0.331 0.000 2.797 42 C HA 0.694 5.154 4.460 0.000 0.000 0.306 42 C C -1.103 174.022 174.990 0.224 0.000 1.207 42 C CA -0.817 58.336 59.018 0.226 0.000 1.507 42 C CB 1.763 29.608 27.740 0.175 0.000 2.028 42 C HN 0.649 nan 8.230 nan 0.000 0.475 43 L N 2.749 124.089 121.223 0.194 0.000 2.298 43 L HA 0.611 4.951 4.340 0.000 0.000 0.284 43 L C -0.269 176.714 176.870 0.188 0.000 1.013 43 L CA 0.595 55.524 54.840 0.149 0.000 0.824 43 L CB 1.198 43.265 42.059 0.012 0.000 1.221 43 L HN 0.697 nan 8.230 nan 0.000 0.418 44 S N 4.367 120.163 115.700 0.160 0.000 2.433 44 S HA 0.698 5.168 4.470 0.000 0.000 0.310 44 S C -0.774 173.852 174.600 0.043 0.000 1.097 44 S CA -0.531 57.706 58.200 0.062 0.000 1.103 44 S CB 1.595 64.844 63.200 0.083 0.000 0.992 44 S HN 0.571 nan 8.310 nan 0.000 0.469 45 V N 4.235 124.144 119.914 -0.008 0.000 2.735 45 V HA 0.586 4.706 4.120 0.000 0.000 0.310 45 V C -0.496 175.574 176.094 -0.041 0.000 1.061 45 V CA -1.212 61.098 62.300 0.016 0.000 0.913 45 V CB 1.853 33.676 31.823 -0.001 0.000 1.005 45 V HN 0.883 nan 8.190 nan 0.000 0.428 46 R N 3.927 124.411 120.500 -0.026 0.000 2.234 46 R HA 0.480 4.820 4.340 0.000 0.000 0.324 46 R C -1.031 175.247 176.300 -0.037 0.000 1.054 46 R CA -0.185 55.903 56.100 -0.020 0.000 0.912 46 R CB 0.700 31.006 30.300 0.009 0.000 1.030 46 R HN 0.874 nan 8.270 nan 0.000 0.455 47 D N 3.087 123.503 120.400 0.028 0.000 2.433 47 D HA 0.174 4.814 4.640 0.000 0.000 0.236 47 D C -1.613 174.879 176.300 0.320 0.000 1.026 47 D CA -0.651 53.415 54.000 0.111 0.000 0.884 47 D CB 0.944 41.776 40.800 0.054 0.000 1.384 47 D HN 0.355 nan 8.370 nan 0.000 0.477 48 F N 2.559 122.733 119.950 0.373 0.000 2.390 48 F HA 0.377 4.904 4.527 0.000 0.000 0.361 48 F C -0.195 175.654 175.800 0.082 0.000 1.124 48 F CA -0.758 57.330 58.000 0.146 0.000 1.149 48 F CB 0.419 39.385 39.000 -0.057 0.000 1.160 48 F HN 0.237 nan 8.300 nan 0.000 0.501 49 D N 3.307 123.456 120.400 -0.418 0.000 2.332 49 D HA 0.137 4.778 4.640 0.000 0.000 0.252 49 D C 0.866 176.740 176.300 -0.709 0.000 1.050 49 D CA -0.252 53.471 54.000 -0.461 0.000 0.970 49 D CB 1.274 41.959 40.800 -0.192 0.000 1.141 49 D HN 0.624 nan 8.370 nan 0.000 0.485 50 Q N 1.325 120.865 119.800 -0.434 0.000 2.049 50 Q HA -0.137 4.204 4.340 0.000 0.000 0.198 50 Q C 1.096 176.993 176.000 -0.172 0.000 0.971 50 Q CA 1.181 56.794 55.803 -0.316 0.000 0.833 50 Q CB -0.104 28.523 28.738 -0.185 0.000 0.896 50 Q HN 0.538 nan 8.270 nan 0.000 0.434 51 N N 0.556 119.182 118.700 -0.122 0.000 2.141 51 N HA -0.183 4.557 4.740 0.000 0.000 0.187 51 N C 1.648 177.134 175.510 -0.040 0.000 1.066 51 N CA 2.136 55.148 53.050 -0.063 0.000 0.931 51 N CB -0.330 38.128 38.487 -0.048 0.000 1.086 51 N HN 0.155 nan 8.380 nan 0.000 0.471 52 Q N 0.114 119.897 119.800 -0.029 0.000 2.291 52 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 52 Q C 1.151 177.164 176.000 0.023 0.000 0.976 52 Q CA 1.533 57.336 55.803 -0.000 0.000 0.875 52 Q CB -0.852 27.886 28.738 0.001 0.000 0.927 52 Q HN 0.622 nan 8.270 nan 0.000 0.450 53 G N 1.101 109.893 108.800 -0.013 0.000 2.947 53 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 53 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 53 G C -0.825 174.132 174.900 0.095 0.000 1.481 53 G CA -0.103 45.030 45.100 0.054 0.000 1.006 53 G HN 0.326 nan 8.290 nan 0.000 0.561 54 E N 1.827 122.128 120.200 0.168 0.000 2.614 54 E HA 0.340 4.690 4.350 0.000 0.000 0.245 54 E C 0.708 177.349 176.600 0.068 0.000 1.039 54 E CA 1.048 57.532 56.400 0.140 0.000 0.948 54 E CB 0.428 30.197 29.700 0.114 0.000 0.937 54 E HN 1.483 nan 8.360 nan 0.000 0.498 55 V N -0.091 119.855 119.914 0.053 0.000 3.078 55 V HA 0.639 4.759 4.120 0.000 0.000 0.311 55 V C -0.252 175.830 176.094 -0.019 0.000 1.138 55 V CA -1.121 61.183 62.300 0.008 0.000 1.007 55 V CB 2.372 34.186 31.823 -0.015 0.000 1.045 55 V HN 0.166 nan 8.190 nan 0.000 0.432 56 V N 2.217 122.091 119.914 -0.066 0.000 2.417 56 V HA 0.545 4.665 4.120 0.000 0.000 0.291 56 V C -0.041 175.872 176.094 -0.301 0.000 1.024 56 V CA -0.583 61.620 62.300 -0.162 0.000 0.861 56 V CB 1.469 33.193 31.823 -0.164 0.000 0.985 56 V HN 0.972 nan 8.190 nan 0.000 0.436 57 K N 4.065 124.279 120.400 -0.311 0.000 2.182 57 K HA 0.604 4.924 4.320 0.000 0.000 0.262 57 K C -0.946 175.384 176.600 -0.450 0.000 0.957 57 K CA -0.775 55.312 56.287 -0.333 0.000 0.842 57 K CB 1.396 33.791 32.500 -0.174 0.000 1.099 57 K HN 0.707 nan 8.250 nan 0.000 0.438 58 H N 2.271 121.251 119.070 -0.149 0.000 2.466 58 H HA 0.251 4.807 4.556 0.000 0.000 0.338 58 H C -0.983 174.213 175.328 -0.220 0.000 1.091 58 H CA -0.507 55.490 56.048 -0.085 0.000 1.207 58 H CB 0.967 30.698 29.762 -0.051 0.000 1.466 58 H HN 0.484 nan 8.280 nan 0.000 0.493 59 Y N 1.127 121.468 120.300 0.068 0.000 2.393 59 Y HA 0.235 4.785 4.550 0.000 0.000 0.341 59 Y C 0.534 176.454 175.900 0.034 0.000 0.988 59 Y CA -0.813 57.297 58.100 0.016 0.000 1.078 59 Y CB 1.752 40.175 38.460 -0.062 0.000 1.203 59 Y HN 0.331 nan 8.280 nan 0.000 0.453 60 K N 3.860 124.358 120.400 0.163 0.000 2.249 60 K HA 0.447 4.767 4.320 0.000 0.000 0.280 60 K C -0.872 175.782 176.600 0.090 0.000 1.033 60 K CA -0.241 56.109 56.287 0.105 0.000 0.946 60 K CB 0.957 33.490 32.500 0.055 0.000 1.005 60 K HN 0.570 nan 8.250 nan 0.000 0.469 61 I N 4.470 125.100 120.570 0.100 0.000 2.330 61 I HA 0.205 4.375 4.170 0.000 0.000 0.286 61 I C 0.143 176.295 176.117 0.058 0.000 1.025 61 I CA -0.544 60.813 61.300 0.096 0.000 1.197 61 I CB 0.853 38.963 38.000 0.182 0.000 1.358 61 I HN 0.364 nan 8.210 nan 0.000 0.467 62 R N 4.950 125.326 120.500 -0.206 0.000 2.410 62 R HA 0.350 4.690 4.340 0.000 0.000 0.288 62 R C -0.372 175.789 176.300 -0.233 0.000 1.051 62 R CA -0.755 55.155 56.100 -0.316 0.000 1.021 62 R CB 0.836 30.780 30.300 -0.593 0.000 1.032 62 R HN 0.511 nan 8.270 nan 0.000 0.481 63 N N 1.988 120.661 118.700 -0.046 0.000 2.524 63 N HA 0.147 4.887 4.740 0.000 0.000 0.283 63 N C -0.587 174.949 175.510 0.043 0.000 1.142 63 N CA -0.439 52.577 53.050 -0.056 0.000 0.984 63 N CB 1.133 39.579 38.487 -0.068 0.000 1.155 63 N HN 0.164 nan 8.380 nan 0.000 0.467 64 L N 1.776 123.005 121.223 0.010 0.000 2.360 64 L HA 0.180 4.520 4.340 0.000 0.000 0.271 64 L C 1.631 178.497 176.870 -0.006 0.000 1.057 64 L CA -0.240 54.649 54.840 0.082 0.000 0.803 64 L CB 0.827 42.930 42.059 0.073 0.000 1.207 64 L HN 0.564 nan 8.230 nan 0.000 0.445 65 D N 1.037 121.443 120.400 0.009 0.000 2.182 65 D HA -0.240 4.400 4.640 0.000 0.000 0.201 65 D C 0.737 177.023 176.300 -0.022 0.000 0.986 65 D CA 1.819 55.815 54.000 -0.007 0.000 0.847 65 D CB -0.421 40.378 40.800 -0.001 0.000 0.942 65 D HN 0.775 nan 8.370 nan 0.000 0.467 66 N N -0.501 118.183 118.700 -0.027 0.000 2.412 66 N HA 0.047 4.787 4.740 0.000 0.000 0.184 66 N C 1.391 176.875 175.510 -0.044 0.000 1.101 66 N CA 0.779 53.812 53.050 -0.028 0.000 0.881 66 N CB 0.680 39.153 38.487 -0.022 0.000 0.969 66 N HN 0.423 nan 8.380 nan 0.000 0.459 67 G N -0.231 108.517 108.800 -0.086 0.000 2.205 67 G HA2 -0.149 3.811 3.960 0.000 0.000 0.180 67 G HA3 -0.149 3.811 3.960 0.000 0.000 0.180 67 G C 0.360 175.094 174.900 -0.278 0.000 1.004 67 G CA -0.235 44.777 45.100 -0.148 0.000 0.670 67 G HN 0.659 nan 8.290 nan 0.000 0.496 68 G N -0.597 108.091 108.800 -0.186 0.000 2.570 68 G HA2 0.614 4.575 3.960 0.000 0.000 0.276 68 G HA3 0.614 4.575 3.960 0.000 0.000 0.276 68 G C -0.504 174.201 174.900 -0.326 0.000 1.346 68 G CA -0.470 44.553 45.100 -0.129 0.000 1.034 68 G HN 0.446 nan 8.290 nan 0.000 0.512 69 F N -1.455 118.655 119.950 0.267 0.000 2.613 69 F HA 0.583 5.110 4.527 0.000 0.000 0.310 69 F C -0.621 175.437 175.800 0.430 0.000 1.085 69 F CA -0.584 57.586 58.000 0.283 0.000 0.945 69 F CB 2.588 41.742 39.000 0.257 0.000 1.298 69 F HN 0.689 nan 8.300 nan 0.000 0.455 70 Y N -0.337 120.236 120.300 0.456 0.000 2.641 70 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 70 Y C -1.151 174.929 175.900 0.301 0.000 1.174 70 Y CA -1.273 57.042 58.100 0.359 0.000 1.057 70 Y CB 0.728 39.269 38.460 0.135 0.000 1.322 70 Y HN 0.465 nan 8.280 nan 0.000 0.457 71 I N 0.736 121.532 120.570 0.376 0.000 3.300 71 I HA 0.132 4.302 4.170 0.000 0.000 0.279 71 I C 0.532 176.856 176.117 0.344 0.000 1.172 71 I CA 0.480 61.905 61.300 0.209 0.000 1.431 71 I CB 0.734 38.783 38.000 0.082 0.000 1.240 71 I HN 0.581 nan 8.210 nan 0.000 0.453 72 S N 2.028 117.990 115.700 0.437 0.000 2.478 72 S HA 0.358 4.828 4.470 0.000 0.000 0.312 72 S C -1.852 172.903 174.600 0.259 0.000 1.094 72 S CA -1.711 56.691 58.200 0.336 0.000 1.081 72 S CB 1.386 64.721 63.200 0.225 0.000 1.007 72 S HN -0.081 nan 8.310 nan 0.000 0.475 73 P HA -0.130 nan 4.420 nan 0.000 0.224 73 P C 0.832 177.983 177.300 -0.248 0.000 1.142 73 P CA 0.797 63.656 63.100 -0.400 0.000 0.778 73 P CB 0.083 31.588 31.700 -0.325 0.000 0.764 74 R N -0.518 119.920 120.500 -0.103 0.000 2.148 74 R HA 0.051 4.392 4.340 0.000 0.000 0.223 74 R C 0.558 176.767 176.300 -0.153 0.000 1.088 74 R CA 0.748 56.789 56.100 -0.098 0.000 0.985 74 R CB -0.279 30.002 30.300 -0.032 0.000 0.880 74 R HN 0.274 nan 8.270 nan 0.000 0.451 75 I N 0.436 120.893 120.570 -0.189 0.000 2.468 75 I HA 0.163 4.334 4.170 0.000 0.000 0.285 75 I C -0.081 175.662 176.117 -0.623 0.000 1.039 75 I CA -0.627 60.429 61.300 -0.408 0.000 1.074 75 I CB 2.074 39.792 38.000 -0.469 0.000 1.228 75 I HN -0.096 nan 8.210 nan 0.000 0.436 76 T N 1.491 115.639 114.554 -0.678 0.000 2.950 76 T HA 0.843 5.193 4.350 0.000 0.000 0.288 76 T C -0.613 173.561 174.700 -0.876 0.000 1.035 76 T CA -0.704 61.058 62.100 -0.564 0.000 1.028 76 T CB 1.462 70.200 68.868 -0.216 0.000 1.109 76 T HN 0.192 nan 8.240 nan 0.000 0.514 77 F N 0.350 120.369 119.950 0.115 0.000 2.588 77 F HA 0.486 5.013 4.527 0.000 0.000 0.310 77 F C -1.772 174.123 175.800 0.159 0.000 1.082 77 F CA -2.486 55.577 58.000 0.105 0.000 0.929 77 F CB 2.184 41.255 39.000 0.118 0.000 1.254 77 F HN 0.346 nan 8.300 nan 0.000 0.455 78 P HA 0.158 nan 4.420 nan 0.000 0.233 78 P C 0.224 177.710 177.300 0.310 0.000 1.167 78 P CA 0.727 63.959 63.100 0.220 0.000 0.770 78 P CB 0.846 32.634 31.700 0.146 0.000 0.837 79 G N -1.139 107.912 108.800 0.418 0.000 2.559 79 G HA2 0.324 4.284 3.960 0.000 0.000 0.291 79 G HA3 0.324 4.284 3.960 0.000 0.000 0.291 79 G C 0.129 175.181 174.900 0.254 0.000 1.424 79 G CA -0.634 44.736 45.100 0.452 0.000 0.786 79 G HN -0.054 nan 8.290 nan 0.000 0.485 80 L N -0.523 120.687 121.223 -0.022 0.000 2.141 80 L HA -0.035 4.305 4.340 0.000 0.000 0.209 80 L C 2.587 179.307 176.870 -0.250 0.000 1.094 80 L CA 1.113 55.755 54.840 -0.331 0.000 0.763 80 L CB -0.382 41.364 42.059 -0.521 0.000 0.908 80 L HN 0.636 nan 8.230 nan 0.000 0.437 81 H N -0.659 118.393 119.070 -0.031 0.000 2.319 81 H HA -0.211 4.345 4.556 0.000 0.000 0.299 81 H C 2.204 177.471 175.328 -0.102 0.000 1.092 81 H CA 1.622 57.697 56.048 0.045 0.000 1.302 81 H CB -0.002 29.842 29.762 0.136 0.000 1.373 81 H HN 0.163 nan 8.280 nan 0.000 0.497 82 E N 0.611 120.848 120.200 0.062 0.000 2.150 82 E HA -0.093 4.257 4.350 0.000 0.000 0.193 82 E C 2.165 178.545 176.600 -0.365 0.000 0.985 82 E CA 0.415 56.803 56.400 -0.020 0.000 0.814 82 E CB -0.278 29.508 29.700 0.143 0.000 0.752 82 E HN 0.474 nan 8.360 nan 0.000 0.466 83 L N -0.637 120.190 121.223 -0.661 0.000 2.056 83 L HA -0.139 4.201 4.340 0.000 0.000 0.207 83 L C 2.025 178.505 176.870 -0.650 0.000 1.078 83 L CA 1.003 55.084 54.840 -1.265 0.000 0.749 83 L CB -0.137 41.427 42.059 -0.825 0.000 0.901 83 L HN 0.051 nan 8.230 nan 0.000 0.433 84 V N 0.144 119.714 119.914 -0.573 0.000 2.358 84 V HA -0.275 3.845 4.120 0.000 0.000 0.246 84 V C 2.730 178.586 176.094 -0.396 0.000 1.047 84 V CA 2.115 64.052 62.300 -0.605 0.000 1.035 84 V CB -0.763 30.483 31.823 -0.960 0.000 0.658 84 V HN 0.502 nan 8.190 nan 0.000 0.452 85 R N -0.679 119.664 120.500 -0.261 0.000 2.096 85 R HA -0.224 4.116 4.340 0.000 0.000 0.235 85 R C 2.376 178.584 176.300 -0.154 0.000 1.127 85 R CA 2.099 58.114 56.100 -0.143 0.000 0.968 85 R CB -0.368 29.904 30.300 -0.045 0.000 0.861 85 R HN 0.725 nan 8.270 nan 0.000 0.440 86 H N -0.832 118.058 119.070 -0.301 0.000 2.321 86 H HA -0.149 4.407 4.556 0.000 0.000 0.300 86 H C 1.124 176.210 175.328 -0.403 0.000 1.087 86 H CA 2.212 58.061 56.048 -0.332 0.000 1.319 86 H CB -0.213 29.321 29.762 -0.380 0.000 1.379 86 H HN 0.269 nan 8.280 nan 0.000 0.501 87 Y N -0.790 119.369 120.300 -0.235 0.000 2.529 87 Y HA -0.004 4.547 4.550 0.000 0.000 0.290 87 Y C 2.214 177.915 175.900 -0.332 0.000 1.177 87 Y CA 0.808 58.733 58.100 -0.293 0.000 1.305 87 Y CB 0.343 38.612 38.460 -0.319 0.000 1.047 87 Y HN 0.254 nan 8.280 nan 0.000 0.522 88 T N -0.809 113.618 114.554 -0.212 0.000 3.009 88 T HA -0.121 4.229 4.350 0.000 0.000 0.258 88 T C 1.811 176.427 174.700 -0.141 0.000 1.063 88 T CA 0.817 62.804 62.100 -0.187 0.000 1.139 88 T CB -0.131 68.642 68.868 -0.158 0.000 0.890 88 T HN 0.466 nan 8.240 nan 0.000 0.471 89 N N 0.936 119.527 118.700 -0.181 0.000 2.250 89 N HA 0.065 4.805 4.740 0.000 0.000 0.181 89 N C 0.163 175.571 175.510 -0.171 0.000 1.017 89 N CA 0.667 53.618 53.050 -0.165 0.000 0.866 89 N CB 0.250 38.624 38.487 -0.189 0.000 0.985 89 N HN 0.318 nan 8.380 nan 0.000 0.429 90 A N -0.386 122.294 122.820 -0.234 0.000 2.540 90 A HA 0.375 4.695 4.320 0.000 0.000 0.297 90 A C 0.794 178.317 177.584 -0.101 0.000 1.056 90 A CA -0.283 51.653 52.037 -0.167 0.000 0.700 90 A CB 0.928 19.811 19.000 -0.195 0.000 1.280 90 A HN 0.236 nan 8.150 nan 0.000 0.398 91 S N 1.323 117.013 115.700 -0.018 0.000 2.374 91 S HA -0.168 4.302 4.470 0.000 0.000 0.227 91 S C 0.758 175.452 174.600 0.156 0.000 1.037 91 S CA 1.645 59.877 58.200 0.052 0.000 1.024 91 S CB -0.508 62.707 63.200 0.026 0.000 0.861 91 S HN 1.630 nan 8.310 nan 0.000 0.456 92 D N 1.331 121.785 120.400 0.091 0.000 2.704 92 D HA -0.086 4.554 4.640 0.000 0.000 0.232 92 D C 0.909 177.336 176.300 0.211 0.000 1.183 92 D CA 1.611 55.694 54.000 0.139 0.000 0.647 92 D CB -1.505 39.371 40.800 0.126 0.000 1.013 92 D HN 0.986 nan 8.370 nan 0.000 0.415 93 G N -1.565 107.313 108.800 0.131 0.000 2.313 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 93 G C 0.268 175.211 174.900 0.073 0.000 1.023 93 G CA -0.006 45.162 45.100 0.115 0.000 0.626 93 G HN 0.532 nan 8.290 nan 0.000 0.503 94 L N 2.087 123.310 121.223 0.001 0.000 2.482 94 L HA 0.342 4.682 4.340 0.000 0.000 0.273 94 L C 2.651 179.523 176.870 0.004 0.000 1.228 94 L CA 0.464 55.213 54.840 -0.152 0.000 0.827 94 L CB 0.749 42.584 42.059 -0.375 0.000 1.099 94 L HN 0.781 nan 8.230 nan 0.000 0.494 95 C N -0.968 118.386 119.300 0.090 0.000 2.413 95 C HA 0.022 4.482 4.460 0.000 0.000 0.277 95 C C 1.150 176.168 174.990 0.046 0.000 1.265 95 C CA 0.675 59.752 59.018 0.098 0.000 1.752 95 C CB -1.150 26.666 27.740 0.127 0.000 1.998 95 C HN 0.851 nan 8.230 nan 0.000 0.489 96 T N -1.351 113.190 114.554 -0.022 0.000 2.802 96 T HA 0.358 4.708 4.350 0.000 0.000 0.311 96 T C -1.244 173.399 174.700 -0.095 0.000 1.405 96 T CA -0.643 61.429 62.100 -0.045 0.000 1.016 96 T CB 1.177 69.955 68.868 -0.150 0.000 1.352 96 T HN 0.566 nan 8.240 nan 0.000 0.498 97 R N 2.698 123.159 120.500 -0.065 0.000 2.489 97 R HA 0.362 4.703 4.340 0.000 0.000 0.287 97 R C -0.074 176.145 176.300 -0.136 0.000 1.053 97 R CA -0.300 55.753 56.100 -0.080 0.000 1.036 97 R CB 0.058 30.335 30.300 -0.038 0.000 0.966 97 R HN 0.573 nan 8.270 nan 0.000 0.432 98 L N 3.392 124.483 121.223 -0.220 0.000 2.455 98 L HA -0.004 4.336 4.340 0.000 0.000 0.272 98 L C 0.996 177.776 176.870 -0.149 0.000 1.174 98 L CA 0.252 54.877 54.840 -0.358 0.000 0.869 98 L CB 1.300 42.861 42.059 -0.828 0.000 1.130 98 L HN 0.795 nan 8.230 nan 0.000 0.474 99 S N 2.892 118.635 115.700 0.072 0.000 3.541 99 S HA 0.273 4.743 4.470 0.000 0.000 0.180 99 S C 0.336 175.135 174.600 0.332 0.000 0.887 99 S CA -0.405 57.891 58.200 0.159 0.000 1.264 99 S CB 0.535 63.801 63.200 0.111 0.000 0.873 99 S HN 0.664 nan 8.310 nan 0.000 0.809 100 R N 1.715 122.365 120.500 0.251 0.000 2.312 100 R HA 0.477 4.817 4.340 0.000 0.000 0.311 100 R C -2.774 173.525 176.300 -0.000 0.000 1.004 100 R CA -2.076 54.121 56.100 0.162 0.000 0.902 100 R CB 1.084 31.435 30.300 0.086 0.000 1.073 100 R HN 0.257 nan 8.270 nan 0.000 0.457 101 P HA -0.096 nan 4.420 nan 0.000 0.267 101 P C -0.459 176.709 177.300 -0.220 0.000 1.201 101 P CA -0.326 62.497 63.100 -0.462 0.000 0.775 101 P CB 0.445 32.072 31.700 -0.120 0.000 0.854 102 C N 3.497 122.657 119.300 -0.234 0.000 2.596 102 C HA 0.038 4.499 4.460 0.000 0.000 0.414 102 C C 0.150 175.161 174.990 0.034 0.000 1.396 102 C CA 0.214 59.145 59.018 -0.144 0.000 1.698 102 C CB -1.492 26.017 27.740 -0.386 0.000 2.572 102 C HN 0.388 nan 8.230 nan 0.000 0.604 103 Q N 3.324 123.130 119.800 0.009 0.000 2.274 103 Q HA 0.444 4.784 4.340 0.000 0.000 0.260 103 Q C 0.447 176.477 176.000 0.049 0.000 0.974 103 Q CA 0.029 55.861 55.803 0.048 0.000 0.876 103 Q CB 2.159 30.910 28.738 0.021 0.000 1.297 103 Q HN 0.936 nan 8.270 nan 0.000 0.446 104 T N 0.000 114.600 114.554 0.076 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.138 62.100 0.064 0.000 1.349 104 T CB 0.000 68.922 68.868 0.091 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658