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 2ht0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKSELIERL ATQQSHIPAK TVEDAVKEML EHMASTLAQG ERIEIRGFGS DATA SEQUENCE FSLHYRAPRT GRNPKTGDKV ELEGKYVPHF KPGKELRDRA NIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N 0.380 114.932 114.554 -0.004 0.000 2.862 2 T HA 0.398 4.742 4.350 -0.011 0.000 0.276 2 T C 0.786 175.481 174.700 -0.008 0.000 0.974 2 T CA -0.415 61.682 62.100 -0.006 0.000 0.966 2 T CB 1.686 70.550 68.868 -0.006 0.000 1.072 2 T HN 0.895 nan 8.240 nan 0.000 0.538 3 K N 0.201 120.595 120.400 -0.011 0.000 2.063 3 K HA -0.155 4.158 4.320 -0.011 0.000 0.208 3 K C 2.442 179.033 176.600 -0.015 0.000 1.048 3 K CA 1.836 58.114 56.287 -0.015 0.000 0.928 3 K CB -0.551 31.939 32.500 -0.018 0.000 0.713 3 K HN 0.711 nan 8.250 nan 0.000 0.442 4 S N 0.457 116.149 115.700 -0.013 0.000 2.368 4 S HA -0.150 4.313 4.470 -0.011 0.000 0.224 4 S C 1.721 176.313 174.600 -0.013 0.000 1.029 4 S CA 1.188 59.380 58.200 -0.013 0.000 0.988 4 S CB -0.343 62.850 63.200 -0.011 0.000 0.838 4 S HN 0.412 nan 8.310 nan 0.000 0.462 5 E N 0.981 121.174 120.200 -0.011 0.000 2.110 5 E HA -0.099 4.244 4.350 -0.011 0.000 0.193 5 E C 2.034 178.627 176.600 -0.011 0.000 0.988 5 E CA 1.136 57.530 56.400 -0.010 0.000 0.804 5 E CB -0.363 29.333 29.700 -0.007 0.000 0.745 5 E HN 0.463 nan 8.360 nan 0.000 0.458 6 L N 1.183 122.399 121.223 -0.012 0.000 2.017 6 L HA -0.150 4.183 4.340 -0.011 0.000 0.208 6 L C 2.052 178.910 176.870 -0.019 0.000 1.073 6 L CA 1.547 56.379 54.840 -0.013 0.000 0.745 6 L CB -0.294 41.756 42.059 -0.015 0.000 0.894 6 L HN 0.085 nan 8.230 nan 0.000 0.432 7 I N -0.320 120.237 120.570 -0.021 0.000 2.208 7 I HA -0.307 3.857 4.170 -0.011 0.000 0.245 7 I C 2.418 178.520 176.117 -0.025 0.000 1.097 7 I CA 1.597 62.882 61.300 -0.024 0.000 1.363 7 I CB -0.502 37.485 38.000 -0.023 0.000 1.051 7 I HN 0.393 nan 8.210 nan 0.000 0.413 8 E N 0.692 120.880 120.200 -0.020 0.000 2.085 8 E HA -0.232 4.111 4.350 -0.011 0.000 0.194 8 E C 2.359 178.946 176.600 -0.022 0.000 0.994 8 E CA 1.097 57.485 56.400 -0.020 0.000 0.801 8 E CB -0.172 29.518 29.700 -0.016 0.000 0.743 8 E HN 0.485 nan 8.360 nan 0.000 0.453 9 R N 0.515 121.004 120.500 -0.019 0.000 2.081 9 R HA -0.080 4.254 4.340 -0.011 0.000 0.235 9 R C 2.562 178.847 176.300 -0.025 0.000 1.131 9 R CA 0.915 57.005 56.100 -0.018 0.000 0.960 9 R CB -0.323 29.970 30.300 -0.012 0.000 0.856 9 R HN 0.180 nan 8.270 nan 0.000 0.436 10 L N 0.174 121.379 121.223 -0.029 0.000 2.017 10 L HA -0.159 4.174 4.340 -0.011 0.000 0.208 10 L C 2.751 179.587 176.870 -0.057 0.000 1.073 10 L CA 1.224 56.040 54.840 -0.039 0.000 0.745 10 L CB -0.733 41.303 42.059 -0.038 0.000 0.894 10 L HN 0.238 nan 8.230 nan 0.000 0.432 11 A N 0.109 122.898 122.820 -0.052 0.000 1.873 11 A HA -0.272 4.042 4.320 -0.011 0.000 0.218 11 A C 2.370 179.912 177.584 -0.069 0.000 1.193 11 A CA 2.741 54.740 52.037 -0.063 0.000 0.629 11 A CB -1.194 17.779 19.000 -0.045 0.000 0.826 11 A HN 0.422 nan 8.150 nan 0.000 0.447 12 T N 0.068 114.593 114.554 -0.049 0.000 2.699 12 T HA -0.230 4.113 4.350 -0.011 0.000 0.268 12 T C 2.016 176.686 174.700 -0.049 0.000 1.036 12 T CA 1.921 63.996 62.100 -0.042 0.000 1.147 12 T CB -0.332 68.520 68.868 -0.027 0.000 0.862 12 T HN 0.654 nan 8.240 nan 0.000 0.446 13 Q N 0.230 120.000 119.800 -0.051 0.000 2.230 13 Q HA 0.034 4.367 4.340 -0.011 0.000 0.202 13 Q C 0.912 176.856 176.000 -0.093 0.000 0.963 13 Q CA 0.658 56.433 55.803 -0.047 0.000 0.866 13 Q CB 0.179 28.900 28.738 -0.029 0.000 0.931 13 Q HN 0.400 nan 8.270 nan 0.000 0.452 14 Q N 0.330 120.030 119.800 -0.166 0.000 2.916 14 Q HA 0.107 4.440 4.340 -0.011 0.000 0.314 14 Q C 0.747 176.498 176.000 -0.416 0.000 1.194 14 Q CA -0.014 55.552 55.803 -0.395 0.000 1.079 14 Q CB 1.032 29.563 28.738 -0.344 0.000 1.322 14 Q HN 0.301 nan 8.270 nan 0.000 0.500 15 S N -0.214 115.330 115.700 -0.259 0.000 2.419 15 S HA -0.215 4.248 4.470 -0.011 0.000 0.233 15 S C 1.452 175.989 174.600 -0.105 0.000 1.016 15 S CA 1.573 59.694 58.200 -0.131 0.000 0.974 15 S CB -0.464 62.713 63.200 -0.039 0.000 0.786 15 S HN 0.741 nan 8.310 nan 0.000 0.492 16 H N 0.592 119.660 119.070 -0.003 0.000 2.547 16 H HA 0.440 4.989 4.556 -0.011 0.000 0.272 16 H C 0.420 175.746 175.328 -0.003 0.000 0.989 16 H CA 0.152 56.198 56.048 -0.003 0.000 1.214 16 H CB -0.534 29.227 29.762 -0.002 0.000 1.389 16 H HN 0.432 nan 8.280 nan 0.000 0.577 17 I N 1.847 122.322 120.570 -0.158 0.000 2.377 17 I HA 0.309 4.472 4.170 -0.011 0.000 0.293 17 I C -2.391 173.691 176.117 -0.058 0.000 0.987 17 I CA -2.723 58.545 61.300 -0.054 0.000 1.185 17 I CB 1.923 39.868 38.000 -0.092 0.000 1.341 17 I HN -0.087 nan 8.210 nan 0.000 0.455 18 P HA 0.045 nan 4.420 nan 0.000 0.267 18 P C 0.573 177.855 177.300 -0.030 0.000 1.209 18 P CA 0.029 63.117 63.100 -0.021 0.000 0.763 18 P CB 1.027 32.723 31.700 -0.008 0.000 0.816 19 A N 4.500 127.300 122.820 -0.033 0.000 1.954 19 A HA -0.324 3.989 4.320 -0.011 0.000 0.222 19 A C 2.118 179.686 177.584 -0.026 0.000 1.199 19 A CA 2.368 54.386 52.037 -0.033 0.000 0.657 19 A CB -1.004 17.980 19.000 -0.027 0.000 0.823 19 A HN 0.466 nan 8.150 nan 0.000 0.463 20 K N -0.594 119.794 120.400 -0.020 0.000 2.026 20 K HA -0.100 4.213 4.320 -0.011 0.000 0.208 20 K C 1.952 178.543 176.600 -0.016 0.000 1.048 20 K CA 2.386 58.663 56.287 -0.016 0.000 0.929 20 K CB -1.039 31.454 32.500 -0.012 0.000 0.713 20 K HN 0.430 nan 8.250 nan 0.000 0.439 21 T N 0.311 114.856 114.554 -0.015 0.000 2.788 21 T HA -0.094 4.250 4.350 -0.011 0.000 0.268 21 T C 1.815 176.505 174.700 -0.017 0.000 1.044 21 T CA 1.443 63.535 62.100 -0.012 0.000 1.139 21 T CB -0.284 68.581 68.868 -0.006 0.000 0.867 21 T HN -0.003 nan 8.240 nan 0.000 0.454 22 V N 1.553 121.452 119.914 -0.025 0.000 2.287 22 V HA -0.201 3.912 4.120 -0.011 0.000 0.248 22 V C 2.545 178.624 176.094 -0.026 0.000 1.053 22 V CA 1.997 64.278 62.300 -0.030 0.000 1.027 22 V CB -0.614 31.183 31.823 -0.043 0.000 0.646 22 V HN 0.567 nan 8.190 nan 0.000 0.447 23 E N 0.195 120.380 120.200 -0.024 0.000 2.077 23 E HA -0.275 4.068 4.350 -0.011 0.000 0.193 23 E C 1.824 178.413 176.600 -0.019 0.000 0.989 23 E CA 1.685 58.072 56.400 -0.021 0.000 0.800 23 E CB -0.127 29.561 29.700 -0.019 0.000 0.746 23 E HN 0.663 nan 8.360 nan 0.000 0.452 24 D N 0.380 120.770 120.400 -0.017 0.000 2.178 24 D HA -0.130 4.503 4.640 -0.011 0.000 0.202 24 D C 1.838 178.129 176.300 -0.015 0.000 0.974 24 D CA 1.155 55.145 54.000 -0.015 0.000 0.841 24 D CB -0.197 40.595 40.800 -0.013 0.000 0.953 24 D HN 0.300 nan 8.370 nan 0.000 0.478 25 A N 0.965 123.776 122.820 -0.014 0.000 1.898 25 A HA -0.097 4.217 4.320 -0.011 0.000 0.216 25 A C 2.560 180.134 177.584 -0.016 0.000 1.181 25 A CA 0.961 52.991 52.037 -0.012 0.000 0.620 25 A CB -0.662 18.331 19.000 -0.011 0.000 0.819 25 A HN 0.130 nan 8.150 nan 0.000 0.442 26 V N 0.185 120.085 119.914 -0.023 0.000 2.358 26 V HA -0.256 3.857 4.120 -0.011 0.000 0.246 26 V C 2.421 178.499 176.094 -0.028 0.000 1.047 26 V CA 2.309 64.591 62.300 -0.030 0.000 1.035 26 V CB -0.681 31.123 31.823 -0.032 0.000 0.658 26 V HN 0.535 nan 8.190 nan 0.000 0.452 27 K N -0.403 119.984 120.400 -0.023 0.000 2.057 27 K HA -0.168 4.145 4.320 -0.011 0.000 0.207 27 K C 2.240 178.830 176.600 -0.017 0.000 1.049 27 K CA 1.291 57.565 56.287 -0.021 0.000 0.931 27 K CB -0.181 32.307 32.500 -0.019 0.000 0.714 27 K HN 0.376 nan 8.250 nan 0.000 0.440 28 E N 0.707 120.900 120.200 -0.013 0.000 2.077 28 E HA -0.143 4.200 4.350 -0.011 0.000 0.193 28 E C 2.002 178.616 176.600 0.023 0.000 0.989 28 E CA 1.290 57.688 56.400 -0.004 0.000 0.800 28 E CB -0.093 29.602 29.700 -0.007 0.000 0.746 28 E HN 0.362 nan 8.360 nan 0.000 0.452 29 M N 0.114 119.723 119.600 0.014 0.000 2.117 29 M HA -0.130 4.343 4.480 -0.011 0.000 0.262 29 M C 2.417 178.707 176.300 -0.016 0.000 1.065 29 M CA 1.165 56.474 55.300 0.015 0.000 1.114 29 M CB -0.282 32.298 32.600 -0.032 0.000 1.361 29 M HN 0.051 nan 8.290 nan 0.000 0.408 30 L N -0.269 120.931 121.223 -0.039 0.000 2.083 30 L HA -0.203 4.130 4.340 -0.011 0.000 0.209 30 L C 2.492 179.335 176.870 -0.044 0.000 1.083 30 L CA 1.091 55.892 54.840 -0.064 0.000 0.752 30 L CB -0.563 41.461 42.059 -0.059 0.000 0.899 30 L HN 0.290 nan 8.230 nan 0.000 0.433 31 E N -0.328 119.866 120.200 -0.010 0.000 2.107 31 E HA -0.254 4.089 4.350 -0.011 0.000 0.191 31 E C 2.062 178.689 176.600 0.045 0.000 0.982 31 E CA 1.395 57.795 56.400 0.001 0.000 0.809 31 E CB -0.210 29.486 29.700 -0.006 0.000 0.756 31 E HN 0.497 nan 8.360 nan 0.000 0.459 32 H N -0.963 118.069 119.070 -0.063 0.000 2.387 32 H HA -0.046 4.503 4.556 -0.011 0.000 0.299 32 H C 1.907 177.187 175.328 -0.079 0.000 1.090 32 H CA 1.422 57.434 56.048 -0.059 0.000 1.332 32 H CB 0.121 29.851 29.762 -0.053 0.000 1.386 32 H HN 0.222 nan 8.280 nan 0.000 0.516 33 M N -0.277 119.299 119.600 -0.040 0.000 2.156 33 M HA -0.071 4.402 4.480 -0.011 0.000 0.264 33 M C 2.787 179.001 176.300 -0.144 0.000 1.067 33 M CA 1.243 56.434 55.300 -0.181 0.000 1.131 33 M CB 0.062 32.486 32.600 -0.293 0.000 1.368 33 M HN 0.370 nan 8.290 nan 0.000 0.416 34 A N -0.547 122.215 122.820 -0.096 0.000 1.873 34 A HA -0.170 4.143 4.320 -0.011 0.000 0.215 34 A C 2.244 179.813 177.584 -0.025 0.000 1.186 34 A CA 2.157 54.154 52.037 -0.067 0.000 0.616 34 A CB -1.028 17.944 19.000 -0.046 0.000 0.823 34 A HN 0.453 nan 8.150 nan 0.000 0.442 35 S N -0.815 114.887 115.700 0.003 0.000 2.370 35 S HA -0.174 4.290 4.470 -0.011 0.000 0.226 35 S C 2.064 176.681 174.600 0.028 0.000 1.033 35 S CA 2.379 60.592 58.200 0.021 0.000 1.011 35 S CB -0.727 62.494 63.200 0.036 0.000 0.852 35 S HN 0.611 nan 8.310 nan 0.000 0.457 36 T N 2.868 117.445 114.554 0.038 0.000 2.684 36 T HA -0.048 4.295 4.350 -0.011 0.000 0.267 36 T C 1.741 176.444 174.700 0.005 0.000 1.036 36 T CA 1.719 63.833 62.100 0.025 0.000 1.148 36 T CB -0.483 68.376 68.868 -0.015 0.000 0.863 36 T HN 0.357 nan 8.240 nan 0.000 0.436 37 L N 0.704 121.920 121.223 -0.011 0.000 2.056 37 L HA -0.046 4.287 4.340 -0.011 0.000 0.207 37 L C 3.050 179.927 176.870 0.010 0.000 1.078 37 L CA 1.143 55.987 54.840 0.006 0.000 0.749 37 L CB -0.686 41.375 42.059 0.003 0.000 0.901 37 L HN 0.234 nan 8.230 nan 0.000 0.433 38 A N -0.455 122.370 122.820 0.009 0.000 1.972 38 A HA -0.229 4.084 4.320 -0.011 0.000 0.219 38 A C 2.123 179.709 177.584 0.004 0.000 1.169 38 A CA 1.357 53.402 52.037 0.014 0.000 0.635 38 A CB -0.418 18.590 19.000 0.014 0.000 0.810 38 A HN 0.500 nan 8.150 nan 0.000 0.446 39 Q N -1.352 118.449 119.800 0.002 0.000 2.482 39 Q HA 0.227 4.560 4.340 -0.011 0.000 0.209 39 Q C 1.011 176.997 176.000 -0.022 0.000 0.961 39 Q CA 0.321 56.122 55.803 -0.004 0.000 0.945 39 Q CB -0.097 28.645 28.738 0.007 0.000 1.012 39 Q HN 0.866 nan 8.270 nan 0.000 0.515 40 G N 1.665 110.445 108.800 -0.034 0.000 2.176 40 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.252 40 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.252 40 G C -0.270 174.602 174.900 -0.045 0.000 1.024 40 G CA 0.440 45.495 45.100 -0.076 0.000 0.755 40 G HN 0.399 nan 8.290 nan 0.000 0.507 41 E N -0.135 120.060 120.200 -0.009 0.000 2.221 41 E HA 0.597 4.940 4.350 -0.011 0.000 0.268 41 E C 1.054 177.676 176.600 0.037 0.000 0.933 41 E CA -1.225 55.181 56.400 0.010 0.000 0.809 41 E CB 0.930 30.638 29.700 0.014 0.000 1.190 41 E HN 0.544 nan 8.360 nan 0.000 0.406 42 R N 2.807 123.341 120.500 0.057 0.000 2.541 42 R HA 0.541 4.874 4.340 -0.011 0.000 0.263 42 R C -0.209 176.150 176.300 0.098 0.000 1.112 42 R CA -0.593 55.568 56.100 0.101 0.000 1.170 42 R CB 0.522 30.892 30.300 0.116 0.000 1.167 42 R HN 0.361 nan 8.270 nan 0.000 0.582 43 I N -0.167 120.506 120.570 0.172 0.000 2.465 43 I HA 0.289 4.453 4.170 -0.011 0.000 0.291 43 I C -0.626 175.631 176.117 0.232 0.000 1.014 43 I CA -0.576 60.830 61.300 0.177 0.000 1.093 43 I CB 2.137 40.261 38.000 0.206 0.000 1.267 43 I HN 0.725 nan 8.210 nan 0.000 0.431 44 E N 6.759 127.055 120.200 0.159 0.000 2.409 44 E HA 0.350 4.693 4.350 -0.011 0.000 0.259 44 E C -1.500 175.177 176.600 0.129 0.000 0.932 44 E CA -0.515 55.969 56.400 0.140 0.000 0.809 44 E CB 1.237 30.987 29.700 0.084 0.000 1.341 44 E HN 0.374 nan 8.360 nan 0.000 0.405 45 I N 4.410 125.093 120.570 0.188 0.000 2.328 45 I HA 0.329 4.492 4.170 -0.011 0.000 0.287 45 I C 0.354 176.571 176.117 0.166 0.000 1.012 45 I CA -0.764 60.642 61.300 0.176 0.000 1.195 45 I CB 0.676 38.821 38.000 0.241 0.000 1.350 45 I HN 0.356 nan 8.210 nan 0.000 0.464 46 R N 4.186 124.749 120.500 0.105 0.000 2.484 46 R HA 0.267 4.600 4.340 -0.011 0.000 0.293 46 R C 1.192 177.553 176.300 0.101 0.000 1.023 46 R CA 0.648 56.795 56.100 0.079 0.000 1.037 46 R CB -0.002 30.329 30.300 0.051 0.000 0.951 46 R HN 0.987 nan 8.270 nan 0.000 0.418 47 G N 1.988 110.838 108.800 0.083 0.000 2.175 47 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.244 47 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.244 47 G C 0.279 175.272 174.900 0.154 0.000 0.982 47 G CA 0.277 45.431 45.100 0.090 0.000 0.641 47 G HN 0.595 nan 8.290 nan 0.000 0.527 48 F N 0.575 120.550 119.950 0.040 0.000 2.463 48 F HA 0.542 5.062 4.527 -0.011 0.000 0.271 48 F C 1.273 177.116 175.800 0.072 0.000 0.888 48 F CA 2.093 60.150 58.000 0.096 0.000 1.149 48 F CB 0.862 39.950 39.000 0.146 0.000 1.071 48 F HN 0.916 nan 8.300 nan 0.000 0.802 49 G N -0.073 108.775 108.800 0.079 0.000 2.343 49 G HA2 0.400 4.353 3.960 -0.011 0.000 0.289 49 G HA3 0.400 4.353 3.960 -0.011 0.000 0.289 49 G C -1.787 173.045 174.900 -0.114 0.000 1.295 49 G CA -0.273 44.631 45.100 -0.327 0.000 0.869 49 G HN 0.720 nan 8.290 nan 0.000 0.522 50 S N -1.115 114.353 115.700 -0.386 0.000 2.549 50 S HA 0.848 5.311 4.470 -0.011 0.000 0.280 50 S C -1.412 173.114 174.600 -0.124 0.000 1.109 50 S CA -0.813 57.352 58.200 -0.059 0.000 0.905 50 S CB 1.967 65.156 63.200 -0.020 0.000 1.081 50 S HN 0.822 nan 8.310 nan 0.000 0.477 51 F N 1.809 121.851 119.950 0.154 0.000 2.469 51 F HA 0.760 5.280 4.527 -0.012 0.000 0.332 51 F C 0.853 176.734 175.800 0.134 0.000 1.103 51 F CA -0.214 57.894 58.000 0.179 0.000 0.979 51 F CB 2.323 41.444 39.000 0.202 0.000 1.137 51 F HN 0.927 nan 8.300 nan 0.000 0.463 52 S N 2.640 118.535 115.700 0.325 0.000 2.732 52 S HA 0.803 5.266 4.470 -0.011 0.000 0.293 52 S C -1.414 173.361 174.600 0.292 0.000 1.159 52 S CA -1.050 57.316 58.200 0.278 0.000 0.847 52 S CB 1.659 65.031 63.200 0.287 0.000 1.169 52 S HN 0.490 nan 8.310 nan 0.000 0.501 53 L N 1.541 122.941 121.223 0.294 0.000 2.307 53 L HA 0.518 4.851 4.340 -0.011 0.000 0.284 53 L C -0.371 176.836 176.870 0.562 0.000 1.023 53 L CA -0.525 54.520 54.840 0.342 0.000 0.810 53 L CB 1.264 43.434 42.059 0.185 0.000 1.231 53 L HN 0.765 nan 8.230 nan 0.000 0.423 54 H N 1.897 121.156 119.070 0.315 0.000 2.469 54 H HA 0.228 4.786 4.556 0.003 0.000 0.342 54 H C -1.180 174.303 175.328 0.259 0.000 1.115 54 H CA -0.695 55.499 56.048 0.244 0.000 1.204 54 H CB 2.562 32.376 29.762 0.088 0.000 1.492 54 H HN 0.426 nan 8.280 nan 0.000 0.499 55 Y N 3.395 123.756 120.300 0.102 0.000 2.309 55 Y HA 0.183 4.714 4.550 -0.031 0.000 0.327 55 Y C -0.439 175.359 175.900 -0.170 0.000 1.172 55 Y CA -0.593 57.332 58.100 -0.293 0.000 1.280 55 Y CB 0.532 38.803 38.460 -0.314 0.000 1.234 55 Y HN 0.475 nan 8.280 nan 0.000 0.512 56 R N 4.763 124.665 120.500 -0.996 0.000 2.451 56 R HA 0.523 4.856 4.340 -0.011 0.000 0.307 56 R C -0.506 175.176 176.300 -1.030 0.000 0.965 56 R CA -0.812 54.864 56.100 -0.707 0.000 0.865 56 R CB 1.218 31.298 30.300 -0.366 0.000 1.174 56 R HN 0.856 nan 8.270 nan 0.000 0.455 57 A N 5.595 128.013 122.820 -0.670 0.000 2.492 57 A HA 0.281 4.595 4.320 -0.011 0.000 0.236 57 A C -1.698 175.743 177.584 -0.240 0.000 1.078 57 A CA -0.617 51.202 52.037 -0.364 0.000 0.773 57 A CB -0.447 18.505 19.000 -0.080 0.000 1.023 57 A HN 0.441 nan 8.150 nan 0.000 0.504 58 P HA 0.397 nan 4.420 nan 0.000 0.272 58 P C -0.786 176.480 177.300 -0.057 0.000 1.223 58 P CA -0.009 63.047 63.100 -0.072 0.000 0.784 58 P CB 0.679 32.369 31.700 -0.017 0.000 0.923 59 R N -1.302 119.169 120.500 -0.048 0.000 2.690 59 R HA 0.471 4.804 4.340 -0.011 0.000 0.269 59 R C -1.323 174.961 176.300 -0.026 0.000 1.037 59 R CA -0.875 55.203 56.100 -0.036 0.000 0.877 59 R CB -0.134 30.139 30.300 -0.044 0.000 1.255 59 R HN 0.169 nan 8.270 nan 0.000 0.467 60 T N 1.744 116.286 114.554 -0.019 0.000 2.739 60 T HA 0.361 4.704 4.350 -0.011 0.000 0.298 60 T C 0.388 175.079 174.700 -0.015 0.000 0.929 60 T CA 0.081 62.172 62.100 -0.014 0.000 1.014 60 T CB 0.931 69.793 68.868 -0.009 0.000 0.914 60 T HN 0.637 nan 8.240 nan 0.000 0.509 61 G N 2.767 111.558 108.800 -0.015 0.000 2.606 61 G HA2 0.731 4.684 3.960 -0.011 0.000 0.262 61 G HA3 0.731 4.684 3.960 -0.011 0.000 0.262 61 G C -0.500 174.394 174.900 -0.010 0.000 1.394 61 G CA -0.758 44.334 45.100 -0.014 0.000 1.044 61 G HN 0.471 nan 8.290 nan 0.000 0.553 62 R N -0.415 120.080 120.500 -0.008 0.000 2.707 62 R HA 0.253 4.586 4.340 -0.011 0.000 0.272 62 R C -1.302 174.995 176.300 -0.005 0.000 1.011 62 R CA -0.978 55.119 56.100 -0.006 0.000 0.893 62 R CB 1.580 31.877 30.300 -0.005 0.000 1.233 62 R HN 0.602 nan 8.270 nan 0.000 0.464 63 N N 4.126 122.824 118.700 -0.003 0.000 2.415 63 N HA 0.081 4.814 4.740 -0.011 0.000 0.250 63 N C -1.514 173.995 175.510 -0.002 0.000 1.127 63 N CA -1.607 51.442 53.050 -0.002 0.000 0.945 63 N CB 0.932 39.418 38.487 -0.001 0.000 1.196 63 N HN 0.235 nan 8.380 nan 0.000 0.499 64 P HA -0.194 nan 4.420 nan 0.000 0.220 64 P C 0.927 178.227 177.300 -0.001 0.000 1.144 64 P CA 1.234 64.333 63.100 -0.001 0.000 0.800 64 P CB 0.540 32.240 31.700 -0.001 0.000 0.772 65 K N 0.208 120.608 120.400 -0.000 0.000 2.076 65 K HA -0.050 4.264 4.320 -0.011 0.000 0.204 65 K C 2.041 178.641 176.600 -0.000 0.000 1.051 65 K CA 1.865 58.152 56.287 0.000 0.000 0.949 65 K CB -0.155 32.345 32.500 0.000 0.000 0.726 65 K HN 0.175 nan 8.250 nan 0.000 0.443 66 T N -4.160 110.394 114.554 -0.000 0.000 3.014 66 T HA 0.230 4.573 4.350 -0.011 0.000 0.250 66 T C 1.341 176.041 174.700 -0.001 0.000 1.060 66 T CA 0.577 62.677 62.100 -0.000 0.000 1.040 66 T CB 0.604 69.472 68.868 -0.000 0.000 0.971 66 T HN 0.374 nan 8.240 nan 0.000 0.497 67 G N 1.469 110.268 108.800 -0.001 0.000 2.176 67 G HA2 -0.199 3.754 3.960 -0.011 0.000 0.253 67 G HA3 -0.199 3.754 3.960 -0.011 0.000 0.253 67 G C -0.319 174.580 174.900 -0.002 0.000 0.979 67 G CA 0.028 45.127 45.100 -0.002 0.000 0.641 67 G HN 0.590 nan 8.290 nan 0.000 0.530 68 D N 1.336 121.736 120.400 -0.002 0.000 2.424 68 D HA 0.322 4.956 4.640 -0.011 0.000 0.244 68 D C 0.961 177.260 176.300 -0.002 0.000 1.134 68 D CA 0.318 54.317 54.000 -0.002 0.000 0.881 68 D CB 0.690 41.489 40.800 -0.001 0.000 1.191 68 D HN 0.371 nan 8.370 nan 0.000 0.445 69 K N 0.456 120.854 120.400 -0.003 0.000 2.355 69 K HA 0.316 4.629 4.320 -0.011 0.000 0.270 69 K C -0.343 176.254 176.600 -0.004 0.000 1.003 69 K CA -0.261 56.024 56.287 -0.004 0.000 0.957 69 K CB 1.218 33.716 32.500 -0.003 0.000 0.939 69 K HN 0.124 nan 8.250 nan 0.000 0.482 70 V N 2.411 122.322 119.914 -0.005 0.000 2.733 70 V HA 0.174 4.287 4.120 -0.011 0.000 0.306 70 V C -1.362 174.728 176.094 -0.007 0.000 1.084 70 V CA -0.754 61.542 62.300 -0.005 0.000 0.905 70 V CB 2.009 33.829 31.823 -0.005 0.000 1.010 70 V HN 0.643 nan 8.190 nan 0.000 0.424 71 E N 5.785 125.981 120.200 -0.006 0.000 2.152 71 E HA 0.456 4.799 4.350 -0.011 0.000 0.285 71 E C -0.933 175.661 176.600 -0.010 0.000 1.043 71 E CA -0.013 56.383 56.400 -0.007 0.000 0.839 71 E CB 1.350 31.047 29.700 -0.004 0.000 1.069 71 E HN 0.616 nan 8.360 nan 0.000 0.399 72 L N 2.990 124.203 121.223 -0.017 0.000 2.317 72 L HA 0.343 4.676 4.340 -0.011 0.000 0.281 72 L C 0.838 177.690 176.870 -0.030 0.000 1.024 72 L CA -0.719 54.106 54.840 -0.024 0.000 0.810 72 L CB 1.320 43.359 42.059 -0.034 0.000 1.240 72 L HN 0.281 nan 8.230 nan 0.000 0.427 73 E N 1.262 121.447 120.200 -0.025 0.000 2.345 73 E HA 0.324 4.668 4.350 -0.011 0.000 0.259 73 E C 0.220 176.785 176.600 -0.059 0.000 1.117 73 E CA -0.668 55.719 56.400 -0.021 0.000 0.913 73 E CB 0.809 30.511 29.700 0.003 0.000 1.057 73 E HN 0.729 nan 8.360 nan 0.000 0.432 74 G N 0.973 109.743 108.800 -0.050 0.000 2.614 74 G HA2 0.210 4.163 3.960 -0.011 0.000 0.239 74 G HA3 0.210 4.163 3.960 -0.011 0.000 0.239 74 G C -0.249 174.566 174.900 -0.141 0.000 1.240 74 G CA -0.012 44.996 45.100 -0.154 0.000 0.842 74 G HN 0.559 nan 8.290 nan 0.000 0.584 75 K N -0.922 119.276 120.400 -0.336 0.000 2.680 75 K HA 0.465 4.778 4.320 -0.011 0.000 0.295 75 K C -2.035 174.366 176.600 -0.331 0.000 1.052 75 K CA -1.120 55.065 56.287 -0.170 0.000 0.863 75 K CB 1.033 33.492 32.500 -0.068 0.000 1.549 75 K HN 0.385 nan 8.250 nan 0.000 0.391 76 Y N 0.033 120.380 120.300 0.079 0.000 2.462 76 Y HA 0.535 5.080 4.550 -0.009 0.000 0.346 76 Y C -0.606 175.349 175.900 0.091 0.000 0.976 76 Y CA -0.650 57.524 58.100 0.123 0.000 1.044 76 Y CB 2.626 41.182 38.460 0.159 0.000 1.230 76 Y HN 0.528 nan 8.280 nan 0.000 0.455 77 V N 0.643 120.716 119.914 0.265 0.000 2.789 77 V HA 0.759 4.872 4.120 -0.011 0.000 0.311 77 V C -3.066 173.147 176.094 0.198 0.000 1.073 77 V CA -3.175 59.233 62.300 0.180 0.000 0.921 77 V CB 1.970 33.862 31.823 0.115 0.000 1.009 77 V HN 0.486 nan 8.190 nan 0.000 0.426 78 P HA 0.342 nan 4.420 nan 0.000 0.269 78 P C -1.187 176.211 177.300 0.163 0.000 1.215 78 P CA 0.538 63.747 63.100 0.181 0.000 0.780 78 P CB 0.104 31.902 31.700 0.164 0.000 0.898 79 H N 1.026 120.122 119.070 0.043 0.000 2.947 79 H HA 0.571 5.129 4.556 0.003 0.000 0.354 79 H C -2.047 173.302 175.328 0.034 0.000 1.085 79 H CA -0.744 55.236 56.048 -0.113 0.000 1.253 79 H CB 0.531 29.887 29.762 -0.678 0.000 1.757 79 H HN 0.189 nan 8.280 nan 0.000 0.523 80 F N 4.485 123.907 119.950 -0.881 0.000 2.458 80 F HA 0.466 4.986 4.527 -0.011 0.000 0.336 80 F C -0.924 174.381 175.800 -0.824 0.000 1.114 80 F CA -0.768 56.734 58.000 -0.829 0.000 0.987 80 F CB 1.245 39.807 39.000 -0.729 0.000 1.130 80 F HN 0.551 nan 8.300 nan 0.000 0.458 81 K N 8.606 128.275 120.400 -1.218 0.000 2.521 81 K HA 0.440 4.753 4.320 -0.011 0.000 0.248 81 K C -2.827 173.021 176.600 -1.253 0.000 0.978 81 K CA -2.283 53.488 56.287 -0.860 0.000 0.947 81 K CB 1.181 33.464 32.500 -0.361 0.000 1.165 81 K HN 0.289 nan 8.250 nan 0.000 0.445 82 P HA 0.015 nan 4.420 nan 0.000 0.266 82 P C 0.030 177.050 177.300 -0.467 0.000 1.195 82 P CA 0.003 62.617 63.100 -0.809 0.000 0.768 82 P CB 0.978 32.467 31.700 -0.351 0.000 0.838 83 G N 1.911 110.494 108.800 -0.362 0.000 2.562 83 G HA2 0.106 4.059 3.960 -0.011 0.000 0.275 83 G HA3 0.106 4.059 3.960 -0.011 0.000 0.275 83 G C 0.930 175.757 174.900 -0.122 0.000 1.196 83 G CA -0.534 44.451 45.100 -0.191 0.000 0.908 83 G HN 0.522 nan 8.290 nan 0.000 0.524 84 K N -0.443 119.912 120.400 -0.074 0.000 2.015 84 K HA -0.206 4.108 4.320 -0.011 0.000 0.216 84 K C 2.165 178.743 176.600 -0.035 0.000 1.052 84 K CA 2.188 58.446 56.287 -0.048 0.000 0.937 84 K CB -0.257 32.225 32.500 -0.028 0.000 0.719 84 K HN 0.682 nan 8.250 nan 0.000 0.446 85 E N 0.203 120.393 120.200 -0.017 0.000 2.097 85 E HA -0.232 4.111 4.350 -0.011 0.000 0.196 85 E C 2.093 178.686 176.600 -0.012 0.000 1.000 85 E CA 1.336 57.735 56.400 -0.001 0.000 0.804 85 E CB -0.094 29.621 29.700 0.025 0.000 0.740 85 E HN 0.305 nan 8.360 nan 0.000 0.454 86 L N 1.080 122.281 121.223 -0.037 0.000 2.056 86 L HA -0.102 4.231 4.340 -0.011 0.000 0.207 86 L C 2.250 179.080 176.870 -0.066 0.000 1.078 86 L CA 1.558 56.360 54.840 -0.064 0.000 0.749 86 L CB -0.295 41.666 42.059 -0.163 0.000 0.901 86 L HN -0.003 nan 8.230 nan 0.000 0.433 87 R N -0.196 120.259 120.500 -0.075 0.000 2.070 87 R HA -0.149 4.184 4.340 -0.011 0.000 0.233 87 R C 1.956 178.235 176.300 -0.034 0.000 1.137 87 R CA 1.687 57.752 56.100 -0.059 0.000 0.945 87 R CB -0.687 29.575 30.300 -0.062 0.000 0.845 87 R HN 0.457 nan 8.270 nan 0.000 0.430 88 D N 0.401 120.784 120.400 -0.027 0.000 2.088 88 D HA -0.159 4.474 4.640 -0.011 0.000 0.191 88 D C 2.023 178.312 176.300 -0.018 0.000 0.992 88 D CA 1.323 55.313 54.000 -0.016 0.000 0.831 88 D CB -0.343 40.451 40.800 -0.011 0.000 0.973 88 D HN 0.170 nan 8.370 nan 0.000 0.447 89 R N 0.668 121.158 120.500 -0.016 0.000 2.117 89 R HA -0.110 4.224 4.340 -0.011 0.000 0.243 89 R C 2.243 178.527 176.300 -0.026 0.000 1.143 89 R CA 1.406 57.497 56.100 -0.015 0.000 0.968 89 R CB -0.287 30.012 30.300 -0.001 0.000 0.863 89 R HN 0.142 nan 8.270 nan 0.000 0.444 90 A N 1.212 124.014 122.820 -0.030 0.000 1.970 90 A HA -0.095 4.218 4.320 -0.011 0.000 0.216 90 A C 1.032 178.585 177.584 -0.051 0.000 1.170 90 A CA 0.419 52.434 52.037 -0.037 0.000 0.645 90 A CB -0.316 18.664 19.000 -0.033 0.000 0.816 90 A HN 0.223 nan 8.150 nan 0.000 0.447 91 N N 1.224 119.901 118.700 -0.038 0.000 2.400 91 N HA 0.145 4.879 4.740 -0.011 0.000 0.267 91 N C 0.856 176.310 175.510 -0.092 0.000 1.208 91 N CA 0.031 53.060 53.050 -0.035 0.000 0.951 91 N CB -0.000 38.495 38.487 0.014 0.000 1.227 91 N HN 0.500 nan 8.380 nan 0.000 0.488 92 I N 0.193 120.622 120.570 -0.234 0.000 2.830 92 I HA 0.033 4.196 4.170 -0.011 0.000 0.263 92 I C -0.111 175.810 176.117 -0.327 0.000 1.230 92 I CA 0.297 61.402 61.300 -0.325 0.000 1.480 92 I CB -0.355 37.365 38.000 -0.466 0.000 1.095 92 I HN 0.239 nan 8.210 nan 0.000 0.455 93 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 93 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 93 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 93 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 93 Y HN 0.000 nan 8.280 nan 0.000 0.758