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 1mzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 I N 2.887 123.463 120.570 0.011 0.000 2.331 2 I HA 0.394 4.563 4.170 -0.000 0.000 0.292 2 I C 0.611 176.735 176.117 0.011 0.000 0.998 2 I CA -0.363 60.945 61.300 0.013 0.000 1.267 2 I CB 1.839 39.850 38.000 0.018 0.000 1.386 2 I HN 0.408 nan 8.210 nan 0.000 0.476 3 S N 3.729 119.436 115.700 0.010 0.000 2.654 3 S HA 0.216 4.685 4.470 -0.000 0.000 0.283 3 S C 0.782 175.389 174.600 0.011 0.000 1.180 3 S CA -0.840 57.365 58.200 0.009 0.000 1.021 3 S CB 1.595 64.800 63.200 0.007 0.000 1.018 3 S HN 0.732 nan 8.310 nan 0.000 0.532 4 c N 1.343 119.949 118.600 0.009 0.000 2.432 4 c HA 0.137 4.706 4.570 -0.000 0.000 0.282 4 c C 2.686 176.783 174.090 0.012 0.000 1.388 4 c CA 0.761 57.097 56.329 0.011 0.000 1.777 4 c CB -1.838 40.677 42.510 0.008 0.000 1.882 4 c HN 1.056 nan 8.230 nan 0.000 0.520 5 G N -0.483 108.323 108.800 0.010 0.000 2.403 5 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 5 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 5 G C 1.581 176.488 174.900 0.011 0.000 1.154 5 G CA 0.650 45.755 45.100 0.009 0.000 0.784 5 G HN 0.643 nan 8.290 nan 0.000 0.538 6 Q N 0.026 119.833 119.800 0.011 0.000 2.079 6 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 6 Q C 2.632 178.641 176.000 0.015 0.000 0.974 6 Q CA 1.458 57.268 55.803 0.012 0.000 0.840 6 Q CB -0.115 28.630 28.738 0.012 0.000 0.898 6 Q HN 0.312 nan 8.270 nan 0.000 0.430 7 V N 1.128 121.053 119.914 0.018 0.000 2.307 7 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 7 V C 2.443 178.551 176.094 0.023 0.000 1.045 7 V CA 1.766 64.080 62.300 0.024 0.000 1.024 7 V CB -1.161 30.679 31.823 0.029 0.000 0.651 7 V HN 0.524 nan 8.190 nan 0.000 0.449 8 A N 0.039 122.871 122.820 0.019 0.000 1.917 8 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 8 A C 2.470 180.064 177.584 0.017 0.000 1.182 8 A CA 2.504 54.552 52.037 0.018 0.000 0.633 8 A CB -0.760 18.249 19.000 0.015 0.000 0.819 8 A HN 0.545 nan 8.150 nan 0.000 0.448 9 S N -0.029 115.679 115.700 0.015 0.000 2.368 9 S HA 0.013 4.482 4.470 -0.000 0.000 0.224 9 S C 2.282 176.890 174.600 0.014 0.000 1.029 9 S CA 1.093 59.300 58.200 0.013 0.000 0.988 9 S CB -0.490 62.716 63.200 0.010 0.000 0.838 9 S HN 0.817 nan 8.310 nan 0.000 0.462 10 A N 1.448 124.276 122.820 0.015 0.000 1.933 10 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 10 A C 1.836 179.430 177.584 0.017 0.000 1.175 10 A CA 1.175 53.221 52.037 0.014 0.000 0.628 10 A CB -0.437 18.573 19.000 0.015 0.000 0.814 10 A HN 0.406 nan 8.150 nan 0.000 0.444 11 I N -0.269 120.315 120.570 0.022 0.000 3.226 11 I HA 0.048 4.218 4.170 -0.000 0.000 0.277 11 I C 2.667 178.801 176.117 0.029 0.000 1.243 11 I CA 0.285 61.601 61.300 0.028 0.000 1.459 11 I CB -1.329 36.690 38.000 0.032 0.000 1.093 11 I HN 0.313 nan 8.210 nan 0.000 0.453 12 A N 2.050 124.884 122.820 0.024 0.000 1.927 12 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 12 A C 0.054 177.654 177.584 0.027 0.000 1.185 12 A CA 1.953 54.003 52.037 0.023 0.000 0.639 12 A CB -2.059 16.952 19.000 0.018 0.000 0.820 12 A HN 0.308 nan 8.150 nan 0.000 0.451 13 P HA -0.016 nan 4.420 nan 0.000 0.226 13 P C 1.021 178.347 177.300 0.043 0.000 1.153 13 P CA 0.774 63.890 63.100 0.026 0.000 0.777 13 P CB -0.279 31.430 31.700 0.015 0.000 0.794 14 c N -1.338 117.293 118.600 0.053 0.000 2.514 14 c HA 0.064 4.633 4.570 -0.000 0.000 0.271 14 c C 2.451 176.602 174.090 0.102 0.000 1.399 14 c CA -0.049 56.334 56.329 0.090 0.000 1.765 14 c CB -1.445 41.117 42.510 0.086 0.000 1.893 14 c HN 0.180 nan 8.230 nan 0.000 0.531 15 I N 2.850 123.459 120.570 0.064 0.000 2.194 15 I HA -0.181 3.988 4.170 -0.000 0.000 0.246 15 I C 2.720 178.866 176.117 0.048 0.000 1.093 15 I CA 2.288 63.616 61.300 0.046 0.000 1.355 15 I CB -1.553 36.465 38.000 0.029 0.000 1.046 15 I HN 0.464 nan 8.210 nan 0.000 0.413 16 S N 0.535 116.274 115.700 0.065 0.000 2.368 16 S HA -0.267 4.202 4.470 -0.000 0.000 0.225 16 S C 2.193 176.852 174.600 0.099 0.000 1.030 16 S CA 1.053 59.293 58.200 0.067 0.000 0.999 16 S CB -1.151 62.089 63.200 0.067 0.000 0.844 16 S HN 0.467 nan 8.310 nan 0.000 0.459 17 Y N 2.766 123.067 120.300 0.002 0.000 2.242 17 Y HA 0.206 4.755 4.550 -0.000 0.000 0.291 17 Y C 2.609 178.511 175.900 0.002 0.000 1.137 17 Y CA 0.524 58.624 58.100 0.001 0.000 1.181 17 Y CB -1.018 37.442 38.460 0.000 0.000 0.989 17 Y HN 0.336 nan 8.280 nan 0.000 0.527 18 A N 0.395 123.167 122.820 -0.079 0.000 2.070 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 18 A C 2.160 179.663 177.584 -0.135 0.000 1.159 18 A CA 1.390 53.338 52.037 -0.148 0.000 0.656 18 A CB -0.491 18.487 19.000 -0.036 0.000 0.800 18 A HN 0.508 nan 8.150 nan 0.000 0.453 19 R N -1.523 118.927 120.500 -0.083 0.000 2.310 19 R HA 0.204 4.544 4.340 -0.000 0.000 0.202 19 R C 1.062 177.319 176.300 -0.072 0.000 0.933 19 R CA 0.546 56.611 56.100 -0.058 0.000 1.054 19 R CB 0.052 30.339 30.300 -0.021 0.000 0.985 19 R HN 0.663 nan 8.270 nan 0.000 0.489 20 G N 0.608 109.334 108.800 -0.124 0.000 2.148 20 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.203 20 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.203 20 G C -0.146 174.739 174.900 -0.026 0.000 0.993 20 G CA -0.485 44.553 45.100 -0.103 0.000 0.661 20 G HN 0.135 nan 8.290 nan 0.000 0.518 21 Q N 0.272 120.084 119.800 0.021 0.000 2.241 21 Q HA 0.597 4.937 4.340 -0.000 0.000 0.254 21 Q C 0.753 176.864 176.000 0.184 0.000 0.917 21 Q CA 0.803 56.654 55.803 0.080 0.000 0.919 21 Q CB 1.383 30.162 28.738 0.067 0.000 1.237 21 Q HN 1.765 nan 8.270 nan 0.000 0.434 22 G N 1.233 110.117 108.800 0.139 0.000 2.781 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.683 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.683 22 G C 0.327 175.350 174.900 0.206 0.000 1.390 22 G CA -0.049 45.139 45.100 0.146 0.000 0.850 22 G HN 0.647 nan 8.290 nan 0.000 0.557 23 S N -0.453 115.308 115.700 0.102 0.000 2.535 23 S HA 0.581 5.050 4.470 -0.000 0.000 0.214 23 S C 1.148 175.761 174.600 0.021 0.000 0.980 23 S CA 1.095 59.351 58.200 0.094 0.000 0.907 23 S CB 0.849 64.069 63.200 0.033 0.000 0.790 23 S HN 2.379 nan 8.310 nan 0.000 0.510 24 G N 1.581 110.228 108.800 -0.255 0.000 2.523 24 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 24 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 24 G C -3.559 170.716 174.900 -1.043 0.000 1.450 24 G CA -1.186 43.520 45.100 -0.657 0.000 0.790 24 G HN -0.019 nan 8.290 nan 0.000 0.496 25 P HA 0.255 nan 4.420 nan 0.000 0.271 25 P C 0.639 177.768 177.300 -0.284 0.000 1.216 25 P CA 0.082 62.823 63.100 -0.599 0.000 0.771 25 P CB 1.314 32.823 31.700 -0.317 0.000 0.864 26 S N 1.988 117.590 115.700 -0.164 0.000 2.589 26 S HA 0.235 4.704 4.470 -0.000 0.000 0.265 26 S C 1.622 176.179 174.600 -0.071 0.000 1.342 26 S CA 0.032 58.177 58.200 -0.092 0.000 1.005 26 S CB 0.351 63.524 63.200 -0.045 0.000 0.909 26 S HN 0.531 nan 8.310 nan 0.000 0.555 27 A N 2.089 124.877 122.820 -0.053 0.000 1.978 27 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 27 A C 2.191 179.758 177.584 -0.028 0.000 1.170 27 A CA 1.693 53.706 52.037 -0.040 0.000 0.636 27 A CB -1.766 17.215 19.000 -0.031 0.000 0.810 27 A HN 1.168 nan 8.150 nan 0.000 0.448 28 G N -1.078 107.709 108.800 -0.022 0.000 2.408 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 28 G C 1.780 176.675 174.900 -0.009 0.000 1.150 28 G CA 1.262 46.355 45.100 -0.012 0.000 0.776 28 G HN 0.651 nan 8.290 nan 0.000 0.542 29 c N 0.159 118.752 118.600 -0.012 0.000 2.432 29 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 29 c C 3.040 177.125 174.090 -0.009 0.000 1.249 29 c CA 1.383 57.711 56.329 -0.003 0.000 1.725 29 c CB -1.302 41.207 42.510 -0.002 0.000 2.028 29 c HN 0.507 nan 8.230 nan 0.000 0.477 30 c N 0.407 118.991 118.600 -0.025 0.000 2.432 30 c HA -0.036 4.533 4.570 -0.000 0.000 0.280 30 c C 3.185 177.265 174.090 -0.017 0.000 1.353 30 c CA 1.579 57.894 56.329 -0.025 0.000 1.766 30 c CB -1.739 40.748 42.510 -0.038 0.000 1.924 30 c HN 0.818 nan 8.230 nan 0.000 0.509 31 S N 0.888 116.580 115.700 -0.015 0.000 2.383 31 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 31 S C 1.996 176.592 174.600 -0.005 0.000 1.026 31 S CA 1.893 60.087 58.200 -0.010 0.000 0.981 31 S CB -0.453 62.741 63.200 -0.009 0.000 0.818 31 S HN 0.629 nan 8.310 nan 0.000 0.472 32 G N 0.698 109.496 108.800 -0.002 0.000 2.402 32 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 32 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 32 G C 1.473 176.376 174.900 0.004 0.000 1.162 32 G CA 0.985 46.087 45.100 0.004 0.000 0.777 32 G HN 0.461 nan 8.290 nan 0.000 0.539 33 V N 0.435 120.349 119.914 0.001 0.000 2.343 33 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 33 V C 2.801 178.890 176.094 -0.008 0.000 1.051 33 V CA 2.083 64.382 62.300 -0.002 0.000 1.036 33 V CB -0.458 31.361 31.823 -0.006 0.000 0.654 33 V HN 0.308 nan 8.190 nan 0.000 0.451 34 R N -0.183 120.311 120.500 -0.010 0.000 2.081 34 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 34 R C 2.713 179.010 176.300 -0.006 0.000 1.131 34 R CA 1.732 57.825 56.100 -0.011 0.000 0.960 34 R CB -0.494 29.799 30.300 -0.012 0.000 0.856 34 R HN 0.478 nan 8.270 nan 0.000 0.436 35 S N 0.175 115.873 115.700 -0.002 0.000 2.359 35 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 35 S C 1.840 176.443 174.600 0.005 0.000 1.035 35 S CA 1.336 59.537 58.200 0.001 0.000 1.018 35 S CB -0.297 62.905 63.200 0.003 0.000 0.876 35 S HN 0.300 nan 8.310 nan 0.000 0.448 36 L N 2.712 123.939 121.223 0.007 0.000 2.012 36 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 36 L C 2.193 179.071 176.870 0.013 0.000 1.073 36 L CA 2.147 56.995 54.840 0.014 0.000 0.748 36 L CB -1.092 40.978 42.059 0.019 0.000 0.891 36 L HN 0.458 nan 8.230 nan 0.000 0.431 37 N N -0.763 117.939 118.700 0.004 0.000 2.104 37 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 37 N C 1.366 176.877 175.510 0.003 0.000 1.024 37 N CA 1.478 54.528 53.050 -0.001 0.000 0.853 37 N CB -0.017 38.460 38.487 -0.016 0.000 1.008 37 N HN 0.485 nan 8.380 nan 0.000 0.424 38 N N 0.575 119.277 118.700 0.002 0.000 2.396 38 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 38 N C 1.441 176.955 175.510 0.007 0.000 1.028 38 N CA 0.623 53.675 53.050 0.003 0.000 0.893 38 N CB -0.161 38.326 38.487 0.000 0.000 0.967 38 N HN 0.286 nan 8.380 nan 0.000 0.440 39 A N 0.788 123.614 122.820 0.009 0.000 1.970 39 A HA 0.259 4.578 4.320 -0.000 0.000 0.216 39 A C 1.276 178.870 177.584 0.016 0.000 1.170 39 A CA 0.696 52.740 52.037 0.012 0.000 0.645 39 A CB -0.240 18.767 19.000 0.013 0.000 0.816 39 A HN 0.217 nan 8.150 nan 0.000 0.447 40 A N 0.197 123.030 122.820 0.021 0.000 2.671 40 A HA 0.485 4.805 4.320 -0.000 0.000 0.306 40 A C 0.903 178.501 177.584 0.024 0.000 1.473 40 A CA -0.451 51.602 52.037 0.027 0.000 1.155 40 A CB -0.350 18.675 19.000 0.042 0.000 1.123 40 A HN 0.492 nan 8.150 nan 0.000 0.545 41 R N 0.728 121.239 120.500 0.019 0.000 2.290 41 R HA 0.088 4.428 4.340 -0.000 0.000 0.197 41 R C 0.654 176.964 176.300 0.016 0.000 0.913 41 R CA 1.100 57.209 56.100 0.015 0.000 1.040 41 R CB 0.371 30.678 30.300 0.011 0.000 0.992 41 R HN 0.748 nan 8.270 nan 0.000 0.500 42 T N -4.440 110.124 114.554 0.018 0.000 2.910 42 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 42 T C 1.053 175.765 174.700 0.020 0.000 1.050 42 T CA -0.739 61.370 62.100 0.016 0.000 1.011 42 T CB 1.908 70.783 68.868 0.012 0.000 1.195 42 T HN -0.247 nan 8.240 nan 0.000 0.540 43 T N 1.054 115.618 114.554 0.017 0.000 2.684 43 T HA -0.048 4.301 4.350 -0.000 0.000 0.267 43 T C 2.358 177.066 174.700 0.014 0.000 1.036 43 T CA 1.747 63.858 62.100 0.017 0.000 1.148 43 T CB -0.915 67.961 68.868 0.012 0.000 0.863 43 T HN 0.806 nan 8.240 nan 0.000 0.436 44 A N 1.952 124.778 122.820 0.010 0.000 1.908 44 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 44 A C 2.130 179.720 177.584 0.010 0.000 1.181 44 A CA 1.906 53.946 52.037 0.006 0.000 0.627 44 A CB -0.659 18.344 19.000 0.005 0.000 0.818 44 A HN 0.376 nan 8.150 nan 0.000 0.445 45 D N -0.736 119.673 120.400 0.015 0.000 2.117 45 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 45 D C 2.209 178.527 176.300 0.031 0.000 0.982 45 D CA 1.043 55.055 54.000 0.020 0.000 0.828 45 D CB -0.346 40.467 40.800 0.021 0.000 0.967 45 D HN 0.426 nan 8.370 nan 0.000 0.464 46 R N 0.403 120.927 120.500 0.039 0.000 2.096 46 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 46 R C 2.382 178.708 176.300 0.043 0.000 1.127 46 R CA 0.824 56.964 56.100 0.066 0.000 0.968 46 R CB 0.014 30.363 30.300 0.081 0.000 0.861 46 R HN 0.131 nan 8.270 nan 0.000 0.440 47 R N -0.090 120.416 120.500 0.009 0.000 2.115 47 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 47 R C 2.221 178.505 176.300 -0.026 0.000 1.111 47 R CA 1.133 57.217 56.100 -0.027 0.000 0.976 47 R CB -0.170 30.115 30.300 -0.026 0.000 0.870 47 R HN 0.189 nan 8.270 nan 0.000 0.445 48 A N 1.263 124.081 122.820 -0.004 0.000 1.872 48 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 48 A C 2.368 179.957 177.584 0.008 0.000 1.187 48 A CA 1.445 53.481 52.037 -0.001 0.000 0.614 48 A CB -0.599 18.404 19.000 0.006 0.000 0.826 48 A HN 0.351 nan 8.150 nan 0.000 0.442 49 A N -0.945 121.892 122.820 0.029 0.000 1.908 49 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 49 A C 2.403 180.023 177.584 0.060 0.000 1.181 49 A CA 1.765 53.835 52.037 0.055 0.000 0.627 49 A CB -1.478 17.574 19.000 0.086 0.000 0.818 49 A HN 0.818 nan 8.150 nan 0.000 0.445 50 c N 0.010 118.622 118.600 0.020 0.000 2.413 50 c HA -0.146 4.424 4.570 -0.000 0.000 0.276 50 c C 2.603 176.637 174.090 -0.093 0.000 1.236 50 c CA 1.570 57.826 56.329 -0.122 0.000 1.735 50 c CB -1.608 40.685 42.510 -0.362 0.000 2.031 50 c HN 0.647 nan 8.230 nan 0.000 0.474 51 N N -0.002 118.657 118.700 -0.068 0.000 2.120 51 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 51 N C 1.744 177.243 175.510 -0.017 0.000 1.024 51 N CA 1.925 54.947 53.050 -0.046 0.000 0.852 51 N CB -0.518 37.947 38.487 -0.037 0.000 1.003 51 N HN 0.617 nan 8.380 nan 0.000 0.424 52 c N 0.836 119.436 118.600 -0.000 0.000 2.440 52 c HA 0.018 4.587 4.570 -0.000 0.000 0.278 52 c C 2.844 176.947 174.090 0.023 0.000 1.295 52 c CA 0.139 56.475 56.329 0.012 0.000 1.738 52 c CB -1.174 41.348 42.510 0.020 0.000 1.987 52 c HN 0.413 nan 8.230 nan 0.000 0.492 53 L N 0.728 121.975 121.223 0.040 0.000 2.093 53 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 53 L C 2.658 179.553 176.870 0.042 0.000 1.085 53 L CA 1.445 56.323 54.840 0.062 0.000 0.755 53 L CB -0.642 41.495 42.059 0.131 0.000 0.904 53 L HN 0.396 nan 8.230 nan 0.000 0.435 54 K N 0.462 120.870 120.400 0.013 0.000 2.057 54 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 54 K C 2.023 178.624 176.600 0.002 0.000 1.049 54 K CA 1.517 57.803 56.287 -0.002 0.000 0.931 54 K CB -0.112 32.368 32.500 -0.034 0.000 0.714 54 K HN 0.258 nan 8.250 nan 0.000 0.440 55 N N 0.107 118.808 118.700 0.001 0.000 2.188 55 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 55 N C 1.644 177.159 175.510 0.008 0.000 1.018 55 N CA 1.176 54.228 53.050 0.002 0.000 0.858 55 N CB -0.024 38.464 38.487 0.001 0.000 0.989 55 N HN 0.280 nan 8.380 nan 0.000 0.426 56 A N 0.964 123.792 122.820 0.015 0.000 1.930 56 A HA 0.067 4.386 4.320 -0.000 0.000 0.217 56 A C 2.384 179.978 177.584 0.016 0.000 1.175 56 A CA 1.583 53.630 52.037 0.017 0.000 0.627 56 A CB -0.819 18.196 19.000 0.025 0.000 0.815 56 A HN 0.453 nan 8.150 nan 0.000 0.443 57 A N -0.107 122.723 122.820 0.018 0.000 1.972 57 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 57 A C 2.416 180.003 177.584 0.006 0.000 1.169 57 A CA 1.891 53.936 52.037 0.014 0.000 0.635 57 A CB -0.856 18.156 19.000 0.019 0.000 0.810 57 A HN 1.051 nan 8.150 nan 0.000 0.446 58 A N -0.879 121.944 122.820 0.005 0.000 2.015 58 A HA 0.191 4.510 4.320 -0.000 0.000 0.219 58 A C 2.046 179.631 177.584 0.001 0.000 1.163 58 A CA 1.638 53.675 52.037 0.001 0.000 0.646 58 A CB -0.742 18.258 19.000 -0.000 0.000 0.806 58 A HN 0.805 nan 8.150 nan 0.000 0.448 59 G N -1.160 107.641 108.800 0.002 0.000 3.277 59 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 59 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 59 G C 0.048 174.949 174.900 0.001 0.000 1.107 59 G CA 0.032 45.133 45.100 0.002 0.000 0.771 59 G HN 0.171 nan 8.290 nan 0.000 0.544 60 V N 1.652 121.566 119.914 0.000 0.000 2.439 60 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 60 V C 0.676 176.766 176.094 -0.006 0.000 1.040 60 V CA -0.146 62.153 62.300 -0.003 0.000 1.002 60 V CB 1.149 32.969 31.823 -0.006 0.000 1.000 60 V HN 0.207 nan 8.190 nan 0.000 0.477 61 S N 4.585 120.282 115.700 -0.005 0.000 2.455 61 S HA 0.477 4.946 4.470 -0.000 0.000 0.278 61 S C 1.047 175.640 174.600 -0.011 0.000 1.216 61 S CA 0.401 58.597 58.200 -0.006 0.000 1.055 61 S CB 0.029 63.227 63.200 -0.004 0.000 0.939 61 S HN 1.663 nan 8.310 nan 0.000 0.494 62 G N 3.832 112.624 108.800 -0.013 0.000 2.160 62 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 62 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 62 G C -0.005 174.878 174.900 -0.029 0.000 1.022 62 G CA 0.079 45.168 45.100 -0.019 0.000 0.741 62 G HN 1.014 nan 8.290 nan 0.000 0.508 63 L N 0.608 121.814 121.223 -0.029 0.000 2.678 63 L HA 0.240 4.580 4.340 -0.000 0.000 0.285 63 L C 0.538 177.376 176.870 -0.054 0.000 1.233 63 L CA 0.791 55.607 54.840 -0.040 0.000 0.920 63 L CB 0.192 42.233 42.059 -0.029 0.000 1.176 63 L HN 0.381 nan 8.230 nan 0.000 0.495 64 N N 3.728 122.378 118.700 -0.085 0.000 2.558 64 N HA 0.417 5.157 4.740 -0.000 0.000 0.233 64 N C 1.000 176.449 175.510 -0.101 0.000 1.038 64 N CA 0.366 53.356 53.050 -0.100 0.000 0.934 64 N CB 1.244 39.639 38.487 -0.153 0.000 1.175 64 N HN 0.855 nan 8.380 nan 0.000 0.512 65 A N 3.083 125.865 122.820 -0.063 0.000 1.892 65 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 65 A C 2.067 179.619 177.584 -0.052 0.000 1.188 65 A CA 2.031 54.040 52.037 -0.047 0.000 0.631 65 A CB -1.280 17.703 19.000 -0.028 0.000 0.822 65 A HN 0.731 nan 8.150 nan 0.000 0.447 66 G N -0.407 108.359 108.800 -0.057 0.000 2.418 66 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 66 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 66 G C 1.419 176.276 174.900 -0.072 0.000 1.158 66 G CA 1.190 46.262 45.100 -0.046 0.000 0.771 66 G HN 0.547 nan 8.290 nan 0.000 0.545 67 N N 1.239 119.836 118.700 -0.171 0.000 2.106 67 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 67 N C 2.499 177.894 175.510 -0.193 0.000 1.029 67 N CA 1.319 54.160 53.050 -0.349 0.000 0.848 67 N CB -0.653 37.355 38.487 -0.798 0.000 1.007 67 N HN 0.290 nan 8.380 nan 0.000 0.423 68 A N 0.783 123.519 122.820 -0.140 0.000 1.908 68 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 68 A C 2.251 179.840 177.584 0.008 0.000 1.181 68 A CA 2.071 54.081 52.037 -0.045 0.000 0.627 68 A CB -0.909 18.070 19.000 -0.036 0.000 0.818 68 A HN 0.328 nan 8.150 nan 0.000 0.445 69 A N -0.116 122.705 122.820 0.003 0.000 2.066 69 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 69 A C 2.313 179.918 177.584 0.034 0.000 1.157 69 A CA 1.917 53.965 52.037 0.019 0.000 0.670 69 A CB -0.620 18.387 19.000 0.012 0.000 0.804 69 A HN 1.002 nan 8.150 nan 0.000 0.453 70 S N -0.756 114.980 115.700 0.061 0.000 2.524 70 S HA 0.116 4.586 4.470 -0.000 0.000 0.216 70 S C 1.658 176.326 174.600 0.114 0.000 0.987 70 S CA 0.448 58.702 58.200 0.090 0.000 0.909 70 S CB -0.617 62.657 63.200 0.123 0.000 0.781 70 S HN 0.434 nan 8.310 nan 0.000 0.521 71 I N 2.549 123.204 120.570 0.141 0.000 2.118 71 I HA -0.120 4.050 4.170 -0.000 0.000 0.241 71 I C -0.730 175.411 176.117 0.039 0.000 1.070 71 I CA 1.403 62.776 61.300 0.122 0.000 1.327 71 I CB -1.323 36.756 38.000 0.132 0.000 1.034 71 I HN 0.271 nan 8.210 nan 0.000 0.405 72 P HA -0.154 nan 4.420 nan 0.000 0.215 72 P C 1.820 179.108 177.300 -0.020 0.000 1.153 72 P CA 1.960 65.047 63.100 -0.023 0.000 0.853 72 P CB -0.112 31.553 31.700 -0.059 0.000 0.788 73 S N -0.255 115.440 115.700 -0.008 0.000 2.368 73 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 73 S C 1.862 176.457 174.600 -0.009 0.000 1.029 73 S CA 1.037 59.233 58.200 -0.008 0.000 0.988 73 S CB -1.017 62.183 63.200 0.001 0.000 0.838 73 S HN 0.116 nan 8.310 nan 0.000 0.462 74 K N 0.180 120.577 120.400 -0.004 0.000 2.211 74 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 74 K C 1.634 178.210 176.600 -0.039 0.000 1.050 74 K CA 1.223 57.496 56.287 -0.024 0.000 0.945 74 K CB -0.355 32.124 32.500 -0.034 0.000 0.732 74 K HN 0.445 nan 8.250 nan 0.000 0.451 75 c N 0.285 118.865 118.600 -0.033 0.000 2.697 75 c HA 0.201 4.771 4.570 -0.000 0.000 0.267 75 c C 1.294 175.366 174.090 -0.030 0.000 1.278 75 c CA 0.054 56.362 56.329 -0.036 0.000 1.708 75 c CB -0.811 41.680 42.510 -0.031 0.000 1.860 75 c HN 0.739 nan 8.230 nan 0.000 0.589 76 G N 1.223 110.007 108.800 -0.027 0.000 2.198 76 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.260 76 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.260 76 G C -0.098 174.786 174.900 -0.027 0.000 1.025 76 G CA 0.485 45.571 45.100 -0.024 0.000 0.769 76 G HN 0.432 nan 8.290 nan 0.000 0.507 77 V N 0.574 120.468 119.914 -0.033 0.000 2.581 77 V HA 0.734 4.854 4.120 -0.000 0.000 0.303 77 V C 0.462 176.524 176.094 -0.053 0.000 1.041 77 V CA -0.090 62.186 62.300 -0.040 0.000 0.907 77 V CB 2.134 33.931 31.823 -0.043 0.000 0.994 77 V HN 0.751 nan 8.190 nan 0.000 0.442 78 S N 5.140 120.806 115.700 -0.056 0.000 2.498 78 S HA 0.741 5.210 4.470 -0.000 0.000 0.324 78 S C -0.680 173.858 174.600 -0.104 0.000 1.071 78 S CA -0.506 57.653 58.200 -0.069 0.000 1.113 78 S CB 0.664 63.837 63.200 -0.046 0.000 0.976 78 S HN 0.494 nan 8.310 nan 0.000 0.462 79 I N 3.614 124.079 120.570 -0.174 0.000 2.441 79 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 79 I C -1.693 174.248 176.117 -0.294 0.000 0.994 79 I CA -2.634 58.471 61.300 -0.324 0.000 1.144 79 I CB 2.249 39.937 38.000 -0.520 0.000 1.314 79 I HN 0.397 nan 8.210 nan 0.000 0.445 80 P HA -0.031 nan 4.420 nan 0.000 0.239 80 P C -0.942 176.397 177.300 0.065 0.000 1.184 80 P CA 0.990 64.077 63.100 -0.022 0.000 0.760 80 P CB -0.222 31.536 31.700 0.097 0.000 0.884 81 Y N -4.274 116.030 120.300 0.006 0.000 2.715 81 Y HA 0.739 5.289 4.550 -0.000 0.000 0.331 81 Y C -0.375 175.530 175.900 0.007 0.000 1.197 81 Y CA -1.483 56.621 58.100 0.006 0.000 1.079 81 Y CB 0.116 38.579 38.460 0.005 0.000 1.298 81 Y HN -0.473 nan 8.280 nan 0.000 0.477 82 T N 2.552 117.261 114.554 0.259 0.000 2.902 82 T HA 0.412 4.761 4.350 -0.000 0.000 0.283 82 T C -0.406 174.441 174.700 0.245 0.000 1.009 82 T CA -0.543 61.647 62.100 0.149 0.000 1.051 82 T CB 0.926 69.848 68.868 0.090 0.000 0.999 82 T HN 0.422 nan 8.240 nan 0.000 0.474 83 I N 3.314 123.978 120.570 0.155 0.000 2.406 83 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 83 I C 0.679 176.851 176.117 0.091 0.000 1.101 83 I CA 0.351 61.740 61.300 0.150 0.000 1.334 83 I CB -0.722 37.334 38.000 0.093 0.000 1.421 83 I HN 0.619 nan 8.210 nan 0.000 0.513 84 S N 3.682 119.429 115.700 0.079 0.000 2.565 84 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 84 S C 0.850 175.462 174.600 0.020 0.000 1.153 84 S CA -0.033 58.192 58.200 0.041 0.000 0.835 84 S CB 1.408 64.635 63.200 0.045 0.000 1.122 84 S HN 0.680 nan 8.310 nan 0.000 0.462 85 T N 0.286 114.846 114.554 0.009 0.000 3.085 85 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 85 T C 1.328 176.023 174.700 -0.008 0.000 1.127 85 T CA 1.224 63.324 62.100 -0.001 0.000 1.103 85 T CB -0.230 68.637 68.868 -0.002 0.000 0.921 85 T HN 0.319 nan 8.240 nan 0.000 0.510 86 S N 0.881 116.578 115.700 -0.004 0.000 2.524 86 S HA 0.140 4.610 4.470 -0.000 0.000 0.216 86 S C 0.754 175.342 174.600 -0.020 0.000 0.987 86 S CA -0.177 58.018 58.200 -0.009 0.000 0.909 86 S CB -0.151 63.048 63.200 -0.001 0.000 0.781 86 S HN 0.597 nan 8.310 nan 0.000 0.521 87 T N 3.387 117.924 114.554 -0.028 0.000 2.905 87 T HA -0.050 4.300 4.350 -0.000 0.000 0.299 87 T C -0.161 174.486 174.700 -0.088 0.000 1.024 87 T CA 0.298 62.360 62.100 -0.063 0.000 1.151 87 T CB 0.200 68.997 68.868 -0.118 0.000 0.987 87 T HN 0.064 nan 8.240 nan 0.000 0.535 88 D N 2.142 122.493 120.400 -0.081 0.000 2.441 88 D HA 0.144 4.784 4.640 -0.000 0.000 0.221 88 D C 0.683 176.912 176.300 -0.118 0.000 1.156 88 D CA -0.750 53.204 54.000 -0.076 0.000 0.896 88 D CB 0.005 40.778 40.800 -0.046 0.000 1.028 88 D HN 0.554 nan 8.370 nan 0.000 0.509 89 c N 1.797 120.314 118.600 -0.139 0.000 2.437 89 c HA -0.052 4.517 4.570 -0.000 0.000 0.283 89 c C 2.477 176.504 174.090 -0.105 0.000 1.424 89 c CA 0.208 56.435 56.329 -0.171 0.000 1.782 89 c CB -0.915 41.496 42.510 -0.165 0.000 1.833 89 c HN 0.587 nan 8.230 nan 0.000 0.532 90 S N 1.225 116.882 115.700 -0.070 0.000 2.453 90 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 90 S C 1.981 176.559 174.600 -0.035 0.000 1.005 90 S CA 0.862 59.035 58.200 -0.044 0.000 0.949 90 S CB -0.344 62.837 63.200 -0.033 0.000 0.774 90 S HN 0.834 nan 8.310 nan 0.000 0.510 91 R N 1.316 121.792 120.500 -0.041 0.000 2.276 91 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 91 R C 0.077 176.368 176.300 -0.014 0.000 1.017 91 R CA 0.287 56.373 56.100 -0.023 0.000 1.010 91 R CB -0.477 29.812 30.300 -0.020 0.000 0.900 91 R HN 0.161 nan 8.270 nan 0.000 0.469 92 V N 3.007 122.900 119.914 -0.034 0.000 2.614 92 V HA 0.081 4.201 4.120 -0.000 0.000 0.291 92 V C 0.050 176.153 176.094 0.015 0.000 1.049 92 V CA -0.281 62.016 62.300 -0.004 0.000 1.038 92 V CB 1.086 32.879 31.823 -0.051 0.000 0.980 92 V HN 0.344 nan 8.190 nan 0.000 0.481 93 N N 0.000 118.723 118.700 0.038 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.068 53.050 0.030 0.000 0.885 93 N CB 0.000 38.503 38.487 0.027 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667