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 1h9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPIPHHDEK TWNVGSSNRN KAENLLRGKR DGTFLVRESS KQGCYACSVV DATA SEQUENCE VDGEVKHCVI NKTATGYGFA EPYNLYSSLK ELVLHYQHTS LVQHNDSLNV DATA SEQUENCE TLAYPVYAQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.930 3.960 -0.051 0.000 0.244 1 G C 0.000 174.944 174.900 0.073 0.000 0.946 1 G CA 0.000 45.135 45.100 0.059 0.000 0.502 2 S N 1.162 116.900 115.700 0.062 0.000 2.638 2 S HA 0.752 5.192 4.470 -0.051 0.000 0.302 2 S C -2.544 172.090 174.600 0.055 0.000 1.096 2 S CA -0.667 57.575 58.200 0.070 0.000 0.953 2 S CB 1.793 65.021 63.200 0.048 0.000 1.107 2 S HN 0.379 nan 8.310 nan 0.000 0.503 3 P HA 0.360 nan 4.420 nan 0.000 0.272 3 P C -0.343 177.073 177.300 0.193 0.000 1.230 3 P CA -0.627 62.525 63.100 0.087 0.000 0.788 3 P CB 0.065 31.759 31.700 -0.010 0.000 0.949 4 I N -0.792 119.949 120.570 0.285 0.000 2.836 4 I HA 0.155 4.294 4.170 -0.051 0.000 0.285 4 I C -1.364 174.984 176.117 0.385 0.000 1.174 4 I CA -1.646 59.835 61.300 0.301 0.000 1.405 4 I CB -0.010 38.124 38.000 0.222 0.000 1.385 4 I HN 0.214 nan 8.210 nan 0.000 0.594 5 P HA -0.173 nan 4.420 nan 0.000 0.222 5 P C 1.195 178.680 177.300 0.310 0.000 1.147 5 P CA 1.633 64.897 63.100 0.273 0.000 0.790 5 P CB -0.337 31.470 31.700 0.177 0.000 0.780 6 H N -1.136 118.064 119.070 0.217 0.000 2.489 6 H HA -0.109 4.415 4.556 -0.055 0.000 0.295 6 H C 1.842 177.331 175.328 0.267 0.000 1.082 6 H CA 0.811 57.019 56.048 0.266 0.000 1.295 6 H CB -0.469 29.289 29.762 -0.008 0.000 1.380 6 H HN 0.396 nan 8.280 nan 0.000 0.548 7 H N 0.395 119.687 119.070 0.370 0.000 2.491 7 H HA -0.065 4.451 4.556 -0.067 0.000 0.290 7 H C 0.470 175.914 175.328 0.192 0.000 1.050 7 H CA 0.719 56.920 56.048 0.255 0.000 1.309 7 H CB 0.032 29.893 29.762 0.166 0.000 1.392 7 H HN 0.299 nan 8.280 nan 0.000 0.554 8 D N 1.018 121.570 120.400 0.253 0.000 2.456 8 D HA -0.003 4.607 4.640 -0.051 0.000 0.219 8 D C 1.182 177.446 176.300 -0.060 0.000 1.126 8 D CA -0.129 53.925 54.000 0.091 0.000 0.890 8 D CB 0.667 41.507 40.800 0.066 0.000 1.025 8 D HN 0.231 nan 8.370 nan 0.000 0.511 9 E N 2.795 122.885 120.200 -0.184 0.000 2.209 9 E HA -0.214 4.105 4.350 -0.051 0.000 0.196 9 E C 1.103 177.194 176.600 -0.847 0.000 0.993 9 E CA 0.928 56.895 56.400 -0.721 0.000 0.819 9 E CB 0.347 29.725 29.700 -0.537 0.000 0.745 9 E HN 0.216 nan 8.360 nan 0.000 0.477 10 K N -0.104 120.053 120.400 -0.406 0.000 2.281 10 K HA -0.119 4.170 4.320 -0.051 0.000 0.203 10 K C 2.179 178.657 176.600 -0.204 0.000 1.046 10 K CA 1.597 57.712 56.287 -0.287 0.000 0.938 10 K CB -0.952 31.445 32.500 -0.172 0.000 0.737 10 K HN 0.385 nan 8.250 nan 0.000 0.458 11 T N -2.066 112.366 114.554 -0.202 0.000 3.035 11 T HA -0.068 4.251 4.350 -0.051 0.000 0.268 11 T C 1.590 176.278 174.700 -0.020 0.000 1.109 11 T CA 0.651 62.742 62.100 -0.016 0.000 1.119 11 T CB -0.274 68.618 68.868 0.040 0.000 0.900 11 T HN 0.546 nan 8.240 nan 0.000 0.503 12 W N -0.649 120.587 121.300 -0.107 0.000 2.701 12 W HA 0.452 5.127 4.660 0.026 0.000 0.254 12 W C -0.051 176.402 176.519 -0.110 0.000 1.017 12 W CA -0.791 56.394 57.345 -0.267 0.000 1.326 12 W CB -0.218 28.959 29.460 -0.470 0.000 0.881 12 W HN 0.010 nan 8.180 nan 0.000 0.647 13 N N 3.408 121.875 118.700 -0.389 0.000 2.437 13 N HA 0.192 4.902 4.740 -0.051 0.000 0.243 13 N C 0.483 175.952 175.510 -0.069 0.000 1.041 13 N CA 0.038 52.956 53.050 -0.220 0.000 0.940 13 N CB 1.541 39.700 38.487 -0.548 0.000 1.133 13 N HN 0.045 nan 8.380 nan 0.000 0.506 14 V N 1.780 121.726 119.914 0.053 0.000 3.342 14 V HA 0.443 4.533 4.120 -0.051 0.000 0.322 14 V C 1.322 177.463 176.094 0.078 0.000 1.370 14 V CA 0.228 62.582 62.300 0.090 0.000 1.170 14 V CB -0.678 31.214 31.823 0.115 0.000 1.101 14 V HN 0.648 nan 8.190 nan 0.000 0.442 15 G N 1.792 110.635 108.800 0.072 0.000 2.634 15 G HA2 -0.317 3.613 3.960 -0.051 0.000 0.309 15 G HA3 -0.317 3.613 3.960 -0.051 0.000 0.309 15 G C 0.333 175.291 174.900 0.096 0.000 1.265 15 G CA 0.381 45.533 45.100 0.087 0.000 0.998 15 G HN 1.080 nan 8.290 nan 0.000 0.551 16 S N 0.838 116.576 115.700 0.063 0.000 4.087 16 S HA 0.534 4.973 4.470 -0.051 0.000 0.213 16 S C 0.230 174.855 174.600 0.041 0.000 1.415 16 S CA 0.666 58.893 58.200 0.044 0.000 0.893 16 S CB 0.663 63.879 63.200 0.026 0.000 1.529 16 S HN 1.081 nan 8.310 nan 0.000 0.457 17 S N 2.976 118.707 115.700 0.052 0.000 2.472 17 S HA 0.532 4.972 4.470 -0.051 0.000 0.303 17 S C -0.135 174.487 174.600 0.037 0.000 1.099 17 S CA -0.974 57.255 58.200 0.048 0.000 1.077 17 S CB 0.537 63.775 63.200 0.064 0.000 1.031 17 S HN 0.672 nan 8.310 nan 0.000 0.487 18 N N 3.132 121.844 118.700 0.020 0.000 2.447 18 N HA 0.308 5.018 4.740 -0.051 0.000 0.271 18 N C 1.012 176.516 175.510 -0.010 0.000 1.226 18 N CA -0.756 52.294 53.050 -0.000 0.000 0.980 18 N CB 0.162 38.644 38.487 -0.009 0.000 1.206 18 N HN 0.706 nan 8.380 nan 0.000 0.558 19 R N 0.241 120.705 120.500 -0.059 0.000 2.096 19 R HA -0.151 4.158 4.340 -0.051 0.000 0.240 19 R C 1.205 177.485 176.300 -0.032 0.000 1.139 19 R CA 2.083 58.110 56.100 -0.122 0.000 0.952 19 R CB -0.487 29.660 30.300 -0.254 0.000 0.854 19 R HN 0.743 nan 8.270 nan 0.000 0.436 20 N N 0.051 118.740 118.700 -0.019 0.000 2.166 20 N HA -0.195 4.515 4.740 -0.051 0.000 0.186 20 N C 1.730 177.256 175.510 0.026 0.000 1.019 20 N CA 1.321 54.377 53.050 0.010 0.000 0.856 20 N CB -0.072 38.417 38.487 0.004 0.000 0.993 20 N HN 0.239 nan 8.380 nan 0.000 0.426 21 K N 1.179 121.594 120.400 0.025 0.000 2.057 21 K HA -0.069 4.221 4.320 -0.051 0.000 0.207 21 K C 2.062 178.686 176.600 0.040 0.000 1.049 21 K CA 1.184 57.490 56.287 0.032 0.000 0.931 21 K CB -0.090 32.430 32.500 0.034 0.000 0.714 21 K HN 0.130 nan 8.250 nan 0.000 0.440 22 A N 1.419 124.272 122.820 0.055 0.000 1.908 22 A HA -0.203 4.087 4.320 -0.051 0.000 0.218 22 A C 1.856 179.487 177.584 0.078 0.000 1.181 22 A CA 1.794 53.876 52.037 0.075 0.000 0.627 22 A CB -0.493 18.593 19.000 0.143 0.000 0.818 22 A HN 0.491 nan 8.150 nan 0.000 0.445 23 E N -0.314 119.949 120.200 0.104 0.000 2.106 23 E HA -0.157 4.163 4.350 -0.051 0.000 0.192 23 E C 1.654 178.278 176.600 0.039 0.000 0.984 23 E CA 0.922 57.374 56.400 0.087 0.000 0.806 23 E CB -0.201 29.565 29.700 0.110 0.000 0.750 23 E HN 0.531 nan 8.360 nan 0.000 0.458 24 N N 0.874 119.594 118.700 0.033 0.000 2.142 24 N HA -0.100 4.610 4.740 -0.051 0.000 0.186 24 N C 1.923 177.438 175.510 0.008 0.000 1.023 24 N CA 0.785 53.847 53.050 0.020 0.000 0.852 24 N CB -0.165 38.336 38.487 0.023 0.000 0.998 24 N HN 0.158 nan 8.380 nan 0.000 0.424 25 L N 0.223 121.445 121.223 -0.002 0.000 2.141 25 L HA -0.024 4.285 4.340 -0.051 0.000 0.209 25 L C 1.796 178.631 176.870 -0.059 0.000 1.094 25 L CA 0.699 55.515 54.840 -0.040 0.000 0.763 25 L CB -0.163 41.839 42.059 -0.094 0.000 0.908 25 L HN 0.109 nan 8.230 nan 0.000 0.437 26 L N -1.256 119.945 121.223 -0.038 0.000 2.567 26 L HA 0.069 4.378 4.340 -0.051 0.000 0.225 26 L C 1.190 178.046 176.870 -0.023 0.000 1.119 26 L CA -0.195 54.622 54.840 -0.039 0.000 0.871 26 L CB -0.131 41.911 42.059 -0.028 0.000 1.036 26 L HN 0.096 nan 8.230 nan 0.000 0.459 27 R N 1.062 121.554 120.500 -0.012 0.000 2.486 27 R HA 0.027 4.336 4.340 -0.051 0.000 0.303 27 R C 1.101 177.393 176.300 -0.012 0.000 0.958 27 R CA 1.155 57.250 56.100 -0.007 0.000 1.077 27 R CB 0.097 30.397 30.300 0.000 0.000 0.921 27 R HN 0.400 nan 8.270 nan 0.000 0.406 28 G N 3.126 111.919 108.800 -0.012 0.000 2.205 28 G HA2 -0.254 3.675 3.960 -0.051 0.000 0.261 28 G HA3 -0.254 3.675 3.960 -0.051 0.000 0.261 28 G C 0.078 174.964 174.900 -0.023 0.000 0.980 28 G CA 0.111 45.202 45.100 -0.015 0.000 0.632 28 G HN 0.481 nan 8.290 nan 0.000 0.533 29 K N 1.036 121.421 120.400 -0.025 0.000 2.168 29 K HA 0.353 4.642 4.320 -0.051 0.000 0.258 29 K C 1.225 177.810 176.600 -0.025 0.000 1.010 29 K CA -0.407 55.860 56.287 -0.033 0.000 0.929 29 K CB 0.676 33.157 32.500 -0.032 0.000 0.998 29 K HN 0.740 nan 8.250 nan 0.000 0.479 30 R N 0.536 121.010 120.500 -0.044 0.000 2.615 30 R HA 0.153 4.463 4.340 -0.051 0.000 0.270 30 R C -0.654 175.676 176.300 0.049 0.000 1.081 30 R CA -0.618 55.464 56.100 -0.029 0.000 1.154 30 R CB 0.156 30.392 30.300 -0.108 0.000 1.063 30 R HN 0.332 nan 8.270 nan 0.000 0.519 31 D N 0.520 120.960 120.400 0.067 0.000 2.525 31 D HA 0.127 4.737 4.640 -0.051 0.000 0.235 31 D C 1.253 177.674 176.300 0.201 0.000 1.137 31 D CA 2.003 56.060 54.000 0.096 0.000 0.868 31 D CB 0.631 41.471 40.800 0.067 0.000 1.180 31 D HN 0.820 nan 8.370 nan 0.000 0.465 32 G N 1.633 110.528 108.800 0.158 0.000 2.176 32 G HA2 -0.276 3.654 3.960 -0.051 0.000 0.253 32 G HA3 -0.276 3.654 3.960 -0.051 0.000 0.253 32 G C 0.562 175.654 174.900 0.319 0.000 0.979 32 G CA 0.378 45.584 45.100 0.178 0.000 0.641 32 G HN 0.601 nan 8.290 nan 0.000 0.530 33 T N 1.518 116.264 114.554 0.321 0.000 2.851 33 T HA 0.567 4.887 4.350 -0.051 0.000 0.298 33 T C -0.137 174.701 174.700 0.230 0.000 0.977 33 T CA 0.935 63.197 62.100 0.269 0.000 1.126 33 T CB 0.696 69.635 68.868 0.118 0.000 0.916 33 T HN 1.133 nan 8.240 nan 0.000 0.529 34 F N 2.203 122.157 119.950 0.006 0.000 2.685 34 F HA 0.827 5.321 4.527 -0.055 0.000 0.315 34 F C -2.030 173.773 175.800 0.004 0.000 1.126 34 F CA -1.894 56.097 58.000 -0.016 0.000 0.950 34 F CB 0.905 39.882 39.000 -0.039 0.000 1.360 34 F HN 0.473 nan 8.300 nan 0.000 0.469 35 L N -0.181 121.046 121.223 0.007 0.000 2.600 35 L HA 0.954 5.263 4.340 -0.051 0.000 0.257 35 L C -1.799 175.237 176.870 0.277 0.000 1.048 35 L CA -1.267 53.576 54.840 0.005 0.000 0.869 35 L CB 1.663 43.688 42.059 -0.057 0.000 1.482 35 L HN 0.606 nan 8.230 nan 0.000 0.408 36 V N 0.808 120.918 119.914 0.326 0.000 2.588 36 V HA 0.882 4.972 4.120 -0.051 0.000 0.304 36 V C -0.385 175.865 176.094 0.260 0.000 1.042 36 V CA -0.387 62.112 62.300 0.331 0.000 0.877 36 V CB 1.715 33.797 31.823 0.432 0.000 0.996 36 V HN 1.028 nan 8.190 nan 0.000 0.425 37 R N 2.198 122.852 120.500 0.257 0.000 2.781 37 R HA 0.679 4.988 4.340 -0.051 0.000 0.269 37 R C -1.028 175.449 176.300 0.294 0.000 1.025 37 R CA -1.028 55.211 56.100 0.232 0.000 0.914 37 R CB 1.983 32.376 30.300 0.155 0.000 1.236 37 R HN 0.535 nan 8.270 nan 0.000 0.465 38 E N 0.899 121.217 120.200 0.196 0.000 2.383 38 E HA 0.106 4.426 4.350 -0.051 0.000 0.264 38 E C -0.587 176.025 176.600 0.020 0.000 1.050 38 E CA -0.143 56.279 56.400 0.037 0.000 0.896 38 E CB 1.318 30.993 29.700 -0.042 0.000 0.982 38 E HN 0.424 nan 8.360 nan 0.000 0.424 39 S N 0.543 116.223 115.700 -0.033 0.000 2.654 39 S HA 0.081 4.520 4.470 -0.051 0.000 0.283 39 S C 1.193 175.770 174.600 -0.038 0.000 1.180 39 S CA -0.238 57.953 58.200 -0.014 0.000 1.021 39 S CB 1.141 64.342 63.200 0.002 0.000 1.018 39 S HN 0.573 nan 8.310 nan 0.000 0.532 40 S N 2.711 118.392 115.700 -0.031 0.000 2.447 40 S HA 0.029 4.468 4.470 -0.051 0.000 0.233 40 S C 0.534 175.116 174.600 -0.029 0.000 1.006 40 S CA 0.700 58.881 58.200 -0.032 0.000 0.957 40 S CB -0.422 62.759 63.200 -0.032 0.000 0.773 40 S HN 0.675 nan 8.310 nan 0.000 0.507 41 K N 3.334 123.719 120.400 -0.024 0.000 2.167 41 K HA 0.089 4.378 4.320 -0.051 0.000 0.275 41 K C 0.172 176.750 176.600 -0.036 0.000 1.103 41 K CA -0.212 56.063 56.287 -0.020 0.000 0.963 41 K CB 0.228 32.726 32.500 -0.003 0.000 1.243 41 K HN 0.656 nan 8.250 nan 0.000 0.407 42 Q N 0.828 120.604 119.800 -0.039 0.000 2.348 42 Q HA -0.073 4.237 4.340 -0.051 0.000 0.331 42 Q C 0.812 176.779 176.000 -0.055 0.000 1.099 42 Q CA 0.950 56.722 55.803 -0.052 0.000 1.021 42 Q CB 0.254 28.970 28.738 -0.036 0.000 1.166 42 Q HN 0.734 nan 8.270 nan 0.000 0.393 43 G N 0.994 109.743 108.800 -0.085 0.000 2.199 43 G HA2 -0.287 3.643 3.960 -0.051 0.000 0.254 43 G HA3 -0.287 3.643 3.960 -0.051 0.000 0.254 43 G C 0.057 174.901 174.900 -0.094 0.000 0.982 43 G CA -0.075 44.981 45.100 -0.073 0.000 0.632 43 G HN 0.845 nan 8.290 nan 0.000 0.529 44 C N -0.594 118.629 119.300 -0.128 0.000 2.595 44 C HA 0.874 5.304 4.460 -0.051 0.000 0.338 44 C C 0.122 174.982 174.990 -0.217 0.000 1.219 44 C CA -1.089 57.887 59.018 -0.070 0.000 1.811 44 C CB 1.118 28.867 27.740 0.014 0.000 2.313 44 C HN 0.333 nan 8.230 nan 0.000 0.499 45 Y N 0.080 120.437 120.300 0.094 0.000 2.631 45 Y HA 0.690 5.215 4.550 -0.043 0.000 0.328 45 Y C 0.438 176.390 175.900 0.086 0.000 1.118 45 Y CA -0.495 57.654 58.100 0.082 0.000 1.206 45 Y CB 1.225 39.727 38.460 0.070 0.000 1.337 45 Y HN 0.817 nan 8.280 nan 0.000 0.515 46 A N 0.175 123.165 122.820 0.283 0.000 2.475 46 A HA 0.604 4.894 4.320 -0.051 0.000 0.301 46 A C -1.742 175.985 177.584 0.239 0.000 1.059 46 A CA -0.671 51.501 52.037 0.225 0.000 0.710 46 A CB 1.036 20.139 19.000 0.172 0.000 1.288 46 A HN 0.833 nan 8.150 nan 0.000 0.408 47 C N 1.644 121.088 119.300 0.241 0.000 2.303 47 C HA 0.794 5.224 4.460 -0.051 0.000 0.326 47 C C 0.001 175.105 174.990 0.189 0.000 1.285 47 C CA -0.167 58.987 59.018 0.227 0.000 1.675 47 C CB -0.130 27.757 27.740 0.246 0.000 2.289 47 C HN 0.758 nan 8.230 nan 0.000 0.512 48 S N 3.759 119.572 115.700 0.188 0.000 2.478 48 S HA 0.734 5.174 4.470 -0.051 0.000 0.312 48 S C -0.766 173.868 174.600 0.057 0.000 1.094 48 S CA -0.497 57.757 58.200 0.090 0.000 1.081 48 S CB 1.600 64.907 63.200 0.179 0.000 1.007 48 S HN 0.936 nan 8.310 nan 0.000 0.475 49 V N 4.131 124.024 119.914 -0.035 0.000 2.888 49 V HA 0.548 4.637 4.120 -0.051 0.000 0.309 49 V C -1.058 175.013 176.094 -0.038 0.000 1.114 49 V CA -0.633 61.679 62.300 0.020 0.000 0.940 49 V CB 2.153 33.977 31.823 0.003 0.000 1.021 49 V HN 0.634 nan 8.190 nan 0.000 0.426 50 V N 6.725 126.645 119.914 0.009 0.000 2.455 50 V HA 0.453 4.543 4.120 -0.051 0.000 0.273 50 V C -0.149 175.941 176.094 -0.006 0.000 1.045 50 V CA -0.085 62.211 62.300 -0.008 0.000 0.976 50 V CB 1.280 33.114 31.823 0.019 0.000 0.993 50 V HN 0.628 nan 8.190 nan 0.000 0.475 51 V N 4.190 124.087 119.914 -0.029 0.000 2.482 51 V HA 0.387 4.476 4.120 -0.051 0.000 0.295 51 V C 0.188 176.269 176.094 -0.022 0.000 1.026 51 V CA -0.469 61.814 62.300 -0.028 0.000 0.856 51 V CB 1.385 33.178 31.823 -0.051 0.000 1.001 51 V HN 0.999 nan 8.190 nan 0.000 0.424 52 D N 4.360 124.754 120.400 -0.011 0.000 2.723 52 D HA -0.174 4.436 4.640 -0.051 0.000 0.236 52 D C 1.259 177.553 176.300 -0.009 0.000 1.138 52 D CA 2.131 56.126 54.000 -0.009 0.000 0.676 52 D CB -1.029 39.764 40.800 -0.013 0.000 1.069 52 D HN 1.579 nan 8.370 nan 0.000 0.430 53 G N -0.586 108.210 108.800 -0.007 0.000 2.162 53 G HA2 -0.321 3.609 3.960 -0.051 0.000 0.260 53 G HA3 -0.321 3.609 3.960 -0.051 0.000 0.260 53 G C 0.074 174.966 174.900 -0.014 0.000 0.976 53 G CA 0.638 45.732 45.100 -0.009 0.000 0.655 53 G HN 0.583 nan 8.290 nan 0.000 0.533 54 E N -0.715 119.472 120.200 -0.022 0.000 2.266 54 E HA 0.544 4.863 4.350 -0.051 0.000 0.268 54 E C -0.341 176.225 176.600 -0.058 0.000 0.879 54 E CA -1.071 55.310 56.400 -0.031 0.000 0.762 54 E CB 2.732 32.415 29.700 -0.029 0.000 1.199 54 E HN 0.071 nan 8.360 nan 0.000 0.422 55 V N 3.574 123.443 119.914 -0.075 0.000 2.455 55 V HA 0.154 4.244 4.120 -0.051 0.000 0.273 55 V C 0.109 176.030 176.094 -0.288 0.000 1.045 55 V CA -0.225 61.977 62.300 -0.164 0.000 0.976 55 V CB 0.401 32.136 31.823 -0.146 0.000 0.993 55 V HN 0.481 nan 8.190 nan 0.000 0.475 56 K N 3.705 123.908 120.400 -0.328 0.000 2.208 56 K HA 0.576 4.865 4.320 -0.051 0.000 0.247 56 K C -0.746 175.573 176.600 -0.468 0.000 0.953 56 K CA -0.690 55.404 56.287 -0.323 0.000 0.837 56 K CB 1.876 34.280 32.500 -0.159 0.000 1.131 56 K HN 0.676 nan 8.250 nan 0.000 0.431 57 H N 0.222 119.291 119.070 -0.001 0.000 2.529 57 H HA 0.386 4.911 4.556 -0.053 0.000 0.348 57 H C -0.609 174.723 175.328 0.006 0.000 1.079 57 H CA -0.508 55.550 56.048 0.016 0.000 1.198 57 H CB 1.418 31.195 29.762 0.026 0.000 1.521 57 H HN 0.444 nan 8.280 nan 0.000 0.514 58 C N 2.852 122.230 119.300 0.128 0.000 2.498 58 C HA 0.336 4.766 4.460 -0.051 0.000 0.316 58 C C 0.632 175.735 174.990 0.188 0.000 1.209 58 C CA -0.864 58.205 59.018 0.085 0.000 1.518 58 C CB 1.688 29.391 27.740 -0.062 0.000 2.147 58 C HN 0.553 nan 8.230 nan 0.000 0.483 59 V N 3.690 123.710 119.914 0.176 0.000 2.686 59 V HA 0.304 4.394 4.120 -0.051 0.000 0.295 59 V C 0.129 176.366 176.094 0.238 0.000 1.055 59 V CA 0.134 62.543 62.300 0.182 0.000 1.050 59 V CB 1.084 32.982 31.823 0.126 0.000 0.984 59 V HN 0.683 nan 8.190 nan 0.000 0.482 60 I N 5.096 125.778 120.570 0.186 0.000 2.330 60 I HA 0.337 4.476 4.170 -0.051 0.000 0.289 60 I C 0.103 176.320 176.117 0.167 0.000 1.001 60 I CA -0.373 60.979 61.300 0.086 0.000 1.193 60 I CB 0.996 39.013 38.000 0.027 0.000 1.345 60 I HN 0.613 nan 8.210 nan 0.000 0.461 61 N N 6.442 125.214 118.700 0.121 0.000 2.530 61 N HA 0.239 4.948 4.740 -0.051 0.000 0.277 61 N C -0.536 175.063 175.510 0.148 0.000 1.168 61 N CA -0.358 52.766 53.050 0.123 0.000 0.979 61 N CB 1.760 40.289 38.487 0.071 0.000 1.141 61 N HN 0.493 nan 8.380 nan 0.000 0.459 62 K N 0.689 121.139 120.400 0.083 0.000 2.323 62 K HA 0.316 4.606 4.320 -0.051 0.000 0.259 62 K C -0.476 176.047 176.600 -0.129 0.000 0.947 62 K CA -0.456 55.752 56.287 -0.132 0.000 0.819 62 K CB 0.841 33.292 32.500 -0.083 0.000 1.109 62 K HN 0.727 nan 8.250 nan 0.000 0.429 63 T N -0.339 114.106 114.554 -0.181 0.000 2.773 63 T HA 0.474 4.794 4.350 -0.051 0.000 0.278 63 T C 1.038 175.657 174.700 -0.135 0.000 1.011 63 T CA -0.391 61.640 62.100 -0.115 0.000 1.014 63 T CB 1.414 70.235 68.868 -0.078 0.000 1.293 63 T HN 0.407 nan 8.240 nan 0.000 0.554 64 A N 0.320 123.086 122.820 -0.090 0.000 2.067 64 A HA 0.088 4.378 4.320 -0.051 0.000 0.219 64 A C 2.210 179.743 177.584 -0.084 0.000 1.158 64 A CA 1.841 53.830 52.037 -0.079 0.000 0.661 64 A CB -1.440 17.528 19.000 -0.054 0.000 0.801 64 A HN 1.066 nan 8.150 nan 0.000 0.452 65 T N -4.474 110.026 114.554 -0.091 0.000 3.065 65 T HA 0.487 4.806 4.350 -0.051 0.000 0.252 65 T C 0.896 175.530 174.700 -0.110 0.000 1.099 65 T CA 0.876 62.922 62.100 -0.091 0.000 1.063 65 T CB 0.293 69.108 68.868 -0.088 0.000 0.948 65 T HN 1.575 nan 8.240 nan 0.000 0.506 66 G N -0.062 108.650 108.800 -0.146 0.000 2.357 66 G HA2 0.287 4.216 3.960 -0.051 0.000 0.289 66 G HA3 0.287 4.216 3.960 -0.051 0.000 0.289 66 G C -1.810 172.970 174.900 -0.200 0.000 1.302 66 G CA -1.208 43.795 45.100 -0.163 0.000 0.936 66 G HN 0.204 nan 8.290 nan 0.000 0.513 67 Y N 0.280 120.604 120.300 0.040 0.000 2.307 67 Y HA 0.645 5.170 4.550 -0.042 0.000 0.324 67 Y C 1.160 177.098 175.900 0.063 0.000 1.238 67 Y CA 0.956 59.079 58.100 0.039 0.000 1.280 67 Y CB 1.910 40.381 38.460 0.019 0.000 1.248 67 Y HN 1.241 nan 8.280 nan 0.000 0.508 68 G N 0.135 109.013 108.800 0.130 0.000 2.451 68 G HA2 0.279 4.209 3.960 -0.051 0.000 0.292 68 G HA3 0.279 4.209 3.960 -0.051 0.000 0.292 68 G C -1.061 173.743 174.900 -0.160 0.000 1.427 68 G CA -0.783 44.338 45.100 0.036 0.000 0.792 68 G HN 0.334 nan 8.290 nan 0.000 0.498 69 F N 0.655 120.605 119.950 0.000 0.000 2.569 69 F HA 0.625 5.122 4.527 -0.049 0.000 0.295 69 F C 1.468 177.215 175.800 -0.088 0.000 1.115 69 F CA 0.893 58.791 58.000 -0.170 0.000 1.450 69 F CB 0.527 39.199 39.000 -0.547 0.000 1.107 69 F HN 0.850 nan 8.300 nan 0.000 0.563 70 A N -0.824 122.115 122.820 0.198 0.000 2.586 70 A HA 0.410 4.700 4.320 -0.051 0.000 0.296 70 A C -0.811 176.912 177.584 0.232 0.000 1.040 70 A CA -0.997 51.167 52.037 0.212 0.000 0.701 70 A CB 0.535 19.693 19.000 0.264 0.000 1.277 70 A HN -0.149 nan 8.150 nan 0.000 0.413 71 E N 1.672 121.925 120.200 0.089 0.000 2.437 71 E HA 0.218 4.538 4.350 -0.051 0.000 0.263 71 E C -1.814 174.642 176.600 -0.239 0.000 1.030 71 E CA -0.917 55.454 56.400 -0.049 0.000 0.934 71 E CB 0.435 30.110 29.700 -0.041 0.000 0.943 71 E HN 0.420 nan 8.360 nan 0.000 0.444 72 P HA 0.148 nan 4.420 nan 0.000 0.241 72 P C -0.627 176.409 177.300 -0.440 0.000 1.783 72 P CA 0.031 62.874 63.100 -0.428 0.000 1.052 72 P CB -0.337 31.133 31.700 -0.383 0.000 1.594 73 Y N -0.779 119.572 120.300 0.085 0.000 2.658 73 Y HA 0.266 4.785 4.550 -0.052 0.000 0.276 73 Y C 0.875 176.796 175.900 0.034 0.000 1.167 73 Y CA -0.659 57.498 58.100 0.095 0.000 1.230 73 Y CB -0.452 38.194 38.460 0.310 0.000 1.144 73 Y HN -0.034 nan 8.280 nan 0.000 0.529 74 N N 1.650 120.383 118.700 0.056 0.000 3.298 74 N HA 0.214 4.924 4.740 -0.051 0.000 0.292 74 N C 0.300 175.740 175.510 -0.117 0.000 1.271 74 N CA 0.242 53.302 53.050 0.016 0.000 1.184 74 N CB 0.289 38.777 38.487 0.001 0.000 1.452 74 N HN 0.477 nan 8.380 nan 0.000 0.534 75 L N -0.325 120.701 121.223 -0.328 0.000 2.858 75 L HA 0.285 4.594 4.340 -0.051 0.000 0.251 75 L C -0.316 176.166 176.870 -0.646 0.000 1.149 75 L CA -0.067 54.448 54.840 -0.543 0.000 0.955 75 L CB 0.035 41.640 42.059 -0.757 0.000 1.289 75 L HN 0.180 nan 8.230 nan 0.000 0.542 76 Y N -0.505 119.817 120.300 0.037 0.000 2.320 76 Y HA 0.192 4.712 4.550 -0.051 0.000 0.334 76 Y C 1.538 177.522 175.900 0.141 0.000 1.055 76 Y CA -0.349 57.789 58.100 0.063 0.000 1.143 76 Y CB 1.568 40.058 38.460 0.050 0.000 1.193 76 Y HN -0.125 nan 8.280 nan 0.000 0.477 77 S N 0.812 116.650 115.700 0.230 0.000 2.522 77 S HA -0.014 4.425 4.470 -0.051 0.000 0.227 77 S C 0.325 175.117 174.600 0.320 0.000 0.986 77 S CA 0.513 58.837 58.200 0.207 0.000 0.929 77 S CB -0.165 63.108 63.200 0.123 0.000 0.769 77 S HN 0.688 nan 8.310 nan 0.000 0.529 78 S N -0.726 115.158 115.700 0.306 0.000 2.607 78 S HA 0.557 4.997 4.470 -0.051 0.000 0.273 78 S C 0.398 174.956 174.600 -0.070 0.000 1.148 78 S CA -0.868 57.425 58.200 0.156 0.000 0.833 78 S CB 0.659 63.928 63.200 0.114 0.000 1.130 78 S HN 0.050 nan 8.310 nan 0.000 0.470 79 L N 1.177 122.203 121.223 -0.328 0.000 2.093 79 L HA 0.018 4.328 4.340 -0.051 0.000 0.208 79 L C 2.767 179.595 176.870 -0.070 0.000 1.085 79 L CA 1.417 56.059 54.840 -0.331 0.000 0.755 79 L CB -0.411 41.451 42.059 -0.329 0.000 0.904 79 L HN 0.876 nan 8.230 nan 0.000 0.435 80 K N 0.671 121.160 120.400 0.148 0.000 2.032 80 K HA -0.243 4.047 4.320 -0.051 0.000 0.209 80 K C 1.910 178.514 176.600 0.006 0.000 1.048 80 K CA 1.761 58.170 56.287 0.202 0.000 0.927 80 K CB 0.013 32.696 32.500 0.305 0.000 0.712 80 K HN 0.299 nan 8.250 nan 0.000 0.441 81 E N 0.525 120.746 120.200 0.033 0.000 2.085 81 E HA -0.213 4.107 4.350 -0.051 0.000 0.194 81 E C 1.951 178.450 176.600 -0.168 0.000 0.994 81 E CA 1.178 57.593 56.400 0.025 0.000 0.801 81 E CB -0.097 29.698 29.700 0.157 0.000 0.743 81 E HN 0.200 nan 8.360 nan 0.000 0.453 82 L N 0.316 121.391 121.223 -0.247 0.000 2.017 82 L HA -0.174 4.135 4.340 -0.051 0.000 0.208 82 L C 2.170 178.833 176.870 -0.346 0.000 1.073 82 L CA 1.441 55.994 54.840 -0.479 0.000 0.745 82 L CB -0.369 41.501 42.059 -0.316 0.000 0.894 82 L HN -0.018 nan 8.230 nan 0.000 0.432 83 V N -0.349 119.335 119.914 -0.383 0.000 2.295 83 V HA -0.299 3.791 4.120 -0.051 0.000 0.246 83 V C 2.534 178.397 176.094 -0.385 0.000 1.049 83 V CA 2.034 64.041 62.300 -0.488 0.000 1.024 83 V CB -0.504 30.808 31.823 -0.851 0.000 0.648 83 V HN 0.448 nan 8.190 nan 0.000 0.447 84 L N -0.673 120.363 121.223 -0.312 0.000 2.131 84 L HA -0.203 4.106 4.340 -0.051 0.000 0.210 84 L C 2.499 179.144 176.870 -0.375 0.000 1.092 84 L CA 1.833 56.497 54.840 -0.293 0.000 0.759 84 L CB -0.732 41.226 42.059 -0.168 0.000 0.903 84 L HN 0.471 nan 8.230 nan 0.000 0.435 85 H N -0.633 118.117 119.070 -0.534 0.000 2.326 85 H HA -0.165 4.359 4.556 -0.053 0.000 0.301 85 H C 1.589 176.292 175.328 -1.042 0.000 1.081 85 H CA 1.741 57.308 56.048 -0.803 0.000 1.334 85 H CB 0.001 29.245 29.762 -0.862 0.000 1.385 85 H HN 0.248 nan 8.280 nan 0.000 0.504 86 Y N 0.233 120.205 120.300 -0.546 0.000 2.529 86 Y HA 0.011 4.528 4.550 -0.055 0.000 0.290 86 Y C 2.389 177.978 175.900 -0.518 0.000 1.177 86 Y CA 0.303 58.117 58.100 -0.476 0.000 1.305 86 Y CB 0.166 38.491 38.460 -0.225 0.000 1.047 86 Y HN 0.372 nan 8.280 nan 0.000 0.522 87 Q N 0.535 120.049 119.800 -0.477 0.000 2.172 87 Q HA -0.183 4.127 4.340 -0.051 0.000 0.200 87 Q C 1.052 176.849 176.000 -0.338 0.000 0.964 87 Q CA 1.918 57.462 55.803 -0.432 0.000 0.855 87 Q CB 0.041 28.428 28.738 -0.584 0.000 0.918 87 Q HN 0.784 nan 8.270 nan 0.000 0.444 88 H N -2.933 115.944 119.070 -0.322 0.000 2.740 88 H HA 0.366 4.891 4.556 -0.052 0.000 0.265 88 H C -0.310 174.849 175.328 -0.281 0.000 0.978 88 H CA 0.017 55.898 56.048 -0.279 0.000 1.198 88 H CB 0.090 29.695 29.762 -0.262 0.000 1.467 88 H HN -0.159 nan 8.280 nan 0.000 0.511 89 T N 1.024 115.311 114.554 -0.445 0.000 2.770 89 T HA 0.312 4.632 4.350 -0.051 0.000 0.283 89 T C -0.245 174.391 174.700 -0.108 0.000 0.988 89 T CA -0.650 61.267 62.100 -0.305 0.000 0.957 89 T CB 1.596 70.085 68.868 -0.633 0.000 0.930 89 T HN 0.420 nan 8.240 nan 0.000 0.443 90 S N 2.509 118.172 115.700 -0.062 0.000 2.572 90 S HA 0.175 4.614 4.470 -0.051 0.000 0.279 90 S C 1.370 175.986 174.600 0.025 0.000 1.341 90 S CA -0.669 57.512 58.200 -0.032 0.000 1.043 90 S CB 0.087 63.254 63.200 -0.055 0.000 0.887 90 S HN 0.642 nan 8.310 nan 0.000 0.516 91 L N 4.944 126.149 121.223 -0.030 0.000 2.622 91 L HA 0.025 4.335 4.340 -0.051 0.000 0.233 91 L C 2.252 179.072 176.870 -0.084 0.000 1.156 91 L CA 0.215 55.007 54.840 -0.080 0.000 0.866 91 L CB -0.507 41.382 42.059 -0.284 0.000 0.980 91 L HN 0.674 nan 8.230 nan 0.000 0.448 92 V N 1.046 120.910 119.914 -0.083 0.000 2.594 92 V HA -0.291 3.798 4.120 -0.051 0.000 0.253 92 V C 2.483 178.510 176.094 -0.111 0.000 1.069 92 V CA 2.170 64.420 62.300 -0.083 0.000 1.082 92 V CB -0.300 31.484 31.823 -0.065 0.000 0.680 92 V HN 0.795 nan 8.190 nan 0.000 0.469 93 Q N -1.654 118.034 119.800 -0.186 0.000 2.364 93 Q HA -0.227 4.082 4.340 -0.051 0.000 0.209 93 Q C 1.650 177.439 176.000 -0.353 0.000 0.977 93 Q CA 2.012 57.643 55.803 -0.287 0.000 0.885 93 Q CB -0.365 28.123 28.738 -0.417 0.000 0.941 93 Q HN 0.784 nan 8.270 nan 0.000 0.464 94 H N -0.609 118.416 119.070 -0.075 0.000 2.639 94 H HA 0.288 4.813 4.556 -0.051 0.000 0.267 94 H C 0.045 175.337 175.328 -0.059 0.000 0.958 94 H CA 0.285 56.296 56.048 -0.062 0.000 1.221 94 H CB 0.861 30.545 29.762 -0.130 0.000 1.446 94 H HN 0.242 nan 8.280 nan 0.000 0.512 95 N N 1.360 120.068 118.700 0.014 0.000 2.777 95 N HA -0.064 4.646 4.740 -0.051 0.000 0.260 95 N C 0.043 175.533 175.510 -0.034 0.000 1.113 95 N CA -0.045 52.998 53.050 -0.011 0.000 0.996 95 N CB 1.560 40.028 38.487 -0.031 0.000 1.584 95 N HN 0.110 nan 8.380 nan 0.000 0.573 96 D N 1.166 121.550 120.400 -0.026 0.000 2.311 96 D HA -0.103 4.506 4.640 -0.051 0.000 0.212 96 D C 0.604 176.884 176.300 -0.034 0.000 0.972 96 D CA 0.806 54.788 54.000 -0.030 0.000 0.887 96 D CB 0.209 40.996 40.800 -0.020 0.000 0.915 96 D HN 0.277 nan 8.370 nan 0.000 0.497 97 S N 0.100 115.779 115.700 -0.035 0.000 2.481 97 S HA 0.054 4.493 4.470 -0.051 0.000 0.231 97 S C 1.360 175.928 174.600 -0.053 0.000 0.996 97 S CA 0.108 58.285 58.200 -0.038 0.000 0.942 97 S CB 0.003 63.182 63.200 -0.036 0.000 0.768 97 S HN 0.319 nan 8.310 nan 0.000 0.520 98 L N 2.723 123.905 121.223 -0.069 0.000 2.783 98 L HA 0.321 4.631 4.340 -0.051 0.000 0.235 98 L C 0.115 176.935 176.870 -0.083 0.000 1.260 98 L CA -0.396 54.389 54.840 -0.092 0.000 1.184 98 L CB -0.372 41.604 42.059 -0.138 0.000 1.472 98 L HN 0.005 nan 8.230 nan 0.000 0.426 99 N N 1.817 120.481 118.700 -0.061 0.000 2.968 99 N HA 0.263 4.972 4.740 -0.051 0.000 0.271 99 N C -1.102 174.377 175.510 -0.052 0.000 1.174 99 N CA 0.138 53.156 53.050 -0.053 0.000 1.096 99 N CB 0.531 38.995 38.487 -0.039 0.000 1.403 99 N HN 0.182 nan 8.380 nan 0.000 0.522 100 V N 1.002 120.874 119.914 -0.069 0.000 3.178 100 V HA 0.631 4.721 4.120 -0.051 0.000 0.302 100 V C -0.450 175.584 176.094 -0.099 0.000 1.262 100 V CA -0.559 61.701 62.300 -0.068 0.000 1.030 100 V CB 2.020 33.806 31.823 -0.062 0.000 1.074 100 V HN 0.538 nan 8.190 nan 0.000 0.438 101 T N 2.245 116.730 114.554 -0.114 0.000 2.937 101 T HA 0.623 4.942 4.350 -0.051 0.000 0.283 101 T C -0.088 174.473 174.700 -0.232 0.000 1.012 101 T CA -0.777 61.225 62.100 -0.164 0.000 0.997 101 T CB 1.348 70.112 68.868 -0.173 0.000 1.136 101 T HN 0.620 nan 8.240 nan 0.000 0.551 102 L N 1.856 122.858 121.223 -0.368 0.000 2.384 102 L HA 0.363 4.672 4.340 -0.051 0.000 0.258 102 L C 1.537 178.219 176.870 -0.314 0.000 1.266 102 L CA -0.605 53.818 54.840 -0.695 0.000 1.162 102 L CB -0.392 40.931 42.059 -1.226 0.000 1.375 102 L HN 0.992 nan 8.230 nan 0.000 0.420 103 A N 2.117 124.840 122.820 -0.161 0.000 1.943 103 A HA 0.066 4.356 4.320 -0.051 0.000 0.213 103 A C 0.448 177.846 177.584 -0.309 0.000 1.181 103 A CA 0.794 52.619 52.037 -0.353 0.000 0.653 103 A CB 0.172 18.657 19.000 -0.860 0.000 0.833 103 A HN 0.517 nan 8.150 nan 0.000 0.451 104 Y N -0.188 120.324 120.300 0.353 0.000 2.426 104 Y HA 0.398 4.916 4.550 -0.053 0.000 0.325 104 Y C -2.736 173.143 175.900 -0.036 0.000 0.989 104 Y CA -2.826 55.370 58.100 0.160 0.000 1.284 104 Y CB 1.192 39.705 38.460 0.088 0.000 1.104 104 Y HN 0.056 nan 8.280 nan 0.000 0.481 105 P HA -0.089 nan 4.420 nan 0.000 0.265 105 P C 1.009 178.133 177.300 -0.294 0.000 1.193 105 P CA 0.251 63.037 63.100 -0.523 0.000 0.765 105 P CB 1.440 32.992 31.700 -0.246 0.000 0.823 106 V N 3.722 123.387 119.914 -0.415 0.000 2.469 106 V HA -0.242 3.847 4.120 -0.051 0.000 0.251 106 V C 0.772 176.685 176.094 -0.301 0.000 1.064 106 V CA 1.872 63.948 62.300 -0.374 0.000 1.066 106 V CB -0.955 30.543 31.823 -0.542 0.000 0.667 106 V HN 0.541 nan 8.190 nan 0.000 0.461 107 Y N -0.592 119.652 120.300 -0.093 0.000 2.555 107 Y HA 0.555 5.071 4.550 -0.058 0.000 0.259 107 Y C 1.285 177.158 175.900 -0.046 0.000 1.179 107 Y CA -0.061 58.000 58.100 -0.065 0.000 1.230 107 Y CB 0.072 38.487 38.460 -0.076 0.000 1.146 107 Y HN 0.240 nan 8.280 nan 0.000 0.526 108 A N 1.482 124.354 122.820 0.086 0.000 2.899 108 A HA 0.520 4.810 4.320 -0.051 0.000 0.287 108 A C 0.480 178.107 177.584 0.073 0.000 1.715 108 A CA 1.053 53.136 52.037 0.076 0.000 1.393 108 A CB -1.073 17.971 19.000 0.073 0.000 1.070 108 A HN 0.513 nan 8.150 nan 0.000 0.587 109 Q N 0.000 119.842 119.800 0.070 0.000 2.315 109 Q HA 0.000 4.310 4.340 -0.051 0.000 0.214 109 Q CA 0.000 nan 55.803 nan 0.000 1.022 109 Q CB 0.000 nan 28.738 nan 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481