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 1fk6_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 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 I N 2.919 123.495 120.570 0.011 0.000 2.321 2 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 2 I C 0.513 176.637 176.117 0.012 0.000 0.998 2 I CA -0.261 61.047 61.300 0.013 0.000 1.227 2 I CB 1.730 39.740 38.000 0.017 0.000 1.368 2 I HN 0.413 nan 8.210 nan 0.000 0.466 3 S N 3.848 119.554 115.700 0.011 0.000 2.718 3 S HA 0.277 4.746 4.470 -0.000 0.000 0.300 3 S C 0.754 175.361 174.600 0.011 0.000 1.117 3 S CA -0.853 57.352 58.200 0.010 0.000 1.002 3 S CB 1.652 64.857 63.200 0.008 0.000 1.092 3 S HN 0.700 nan 8.310 nan 0.000 0.542 4 c N 0.677 119.283 118.600 0.010 0.000 2.448 4 c HA 0.149 4.719 4.570 -0.000 0.000 0.280 4 c C 2.726 176.823 174.090 0.011 0.000 1.398 4 c CA 0.692 57.028 56.329 0.011 0.000 1.774 4 c CB -1.842 40.674 42.510 0.010 0.000 1.888 4 c HN 1.052 nan 8.230 nan 0.000 0.519 5 G N -0.376 108.429 108.800 0.009 0.000 2.402 5 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 5 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 5 G C 1.588 176.493 174.900 0.009 0.000 1.162 5 G CA 0.439 45.544 45.100 0.008 0.000 0.777 5 G HN 0.603 nan 8.290 nan 0.000 0.539 6 Q N -0.284 119.522 119.800 0.009 0.000 2.030 6 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 6 Q C 2.917 178.924 176.000 0.012 0.000 0.986 6 Q CA 1.766 57.575 55.803 0.010 0.000 0.843 6 Q CB -0.271 28.473 28.738 0.010 0.000 0.904 6 Q HN 0.353 nan 8.270 nan 0.000 0.420 7 V N 0.869 120.791 119.914 0.014 0.000 2.282 7 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 7 V C 2.300 178.403 176.094 0.016 0.000 1.057 7 V CA 1.961 64.272 62.300 0.017 0.000 1.032 7 V CB -1.160 30.675 31.823 0.021 0.000 0.645 7 V HN 0.463 nan 8.190 nan 0.000 0.447 8 A N -0.050 122.779 122.820 0.015 0.000 1.908 8 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 8 A C 2.452 180.044 177.584 0.013 0.000 1.181 8 A CA 2.437 54.483 52.037 0.014 0.000 0.627 8 A CB -0.761 18.247 19.000 0.012 0.000 0.818 8 A HN 0.556 nan 8.150 nan 0.000 0.445 9 S N -0.011 115.696 115.700 0.011 0.000 2.402 9 S HA 0.041 4.511 4.470 -0.000 0.000 0.229 9 S C 2.192 176.798 174.600 0.011 0.000 1.021 9 S CA 1.026 59.232 58.200 0.010 0.000 0.974 9 S CB -0.381 62.824 63.200 0.008 0.000 0.800 9 S HN 0.797 nan 8.310 nan 0.000 0.484 10 A N 2.026 124.853 122.820 0.011 0.000 1.929 10 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 10 A C 2.080 179.673 177.584 0.014 0.000 1.176 10 A CA 1.189 53.233 52.037 0.011 0.000 0.628 10 A CB -0.635 18.372 19.000 0.011 0.000 0.816 10 A HN 0.659 nan 8.150 nan 0.000 0.444 11 I N -3.936 116.644 120.570 0.018 0.000 3.728 11 I HA 0.333 4.503 4.170 -0.000 0.000 0.307 11 I C 2.043 178.176 176.117 0.026 0.000 1.276 11 I CA 0.730 62.044 61.300 0.023 0.000 1.285 11 I CB -0.249 37.767 38.000 0.027 0.000 1.038 11 I HN 0.133 nan 8.210 nan 0.000 0.445 12 A N 2.804 125.637 122.820 0.021 0.000 1.915 12 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 12 A C 0.173 177.773 177.584 0.025 0.000 1.198 12 A CA 2.150 54.200 52.037 0.021 0.000 0.647 12 A CB -2.091 16.918 19.000 0.015 0.000 0.825 12 A HN 0.437 nan 8.150 nan 0.000 0.456 13 P HA -0.008 nan 4.420 nan 0.000 0.230 13 P C 0.990 178.316 177.300 0.043 0.000 1.158 13 P CA 0.786 63.901 63.100 0.026 0.000 0.769 13 P CB -0.210 31.499 31.700 0.016 0.000 0.807 14 c N -1.583 117.049 118.600 0.053 0.000 2.533 14 c HA 0.079 4.649 4.570 -0.000 0.000 0.272 14 c C 2.481 176.633 174.090 0.103 0.000 1.371 14 c CA -0.149 56.235 56.329 0.092 0.000 1.758 14 c CB -1.306 41.256 42.510 0.087 0.000 1.972 14 c HN 0.187 nan 8.230 nan 0.000 0.522 15 I N 2.890 123.497 120.570 0.062 0.000 2.113 15 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 15 I C 2.782 178.923 176.117 0.039 0.000 1.064 15 I CA 2.532 63.857 61.300 0.041 0.000 1.320 15 I CB -1.608 36.408 38.000 0.026 0.000 1.028 15 I HN 0.474 nan 8.210 nan 0.000 0.406 16 S N 0.610 116.343 115.700 0.055 0.000 2.370 16 S HA -0.298 4.172 4.470 -0.000 0.000 0.226 16 S C 2.192 176.835 174.600 0.072 0.000 1.033 16 S CA 1.455 59.687 58.200 0.054 0.000 1.011 16 S CB -1.224 62.011 63.200 0.059 0.000 0.852 16 S HN 0.495 nan 8.310 nan 0.000 0.457 17 Y N 2.747 123.048 120.300 0.001 0.000 2.200 17 Y HA 0.172 4.722 4.550 -0.000 0.000 0.290 17 Y C 2.667 178.568 175.900 0.002 0.000 1.137 17 Y CA 0.633 58.733 58.100 0.001 0.000 1.163 17 Y CB -1.095 37.365 38.460 0.000 0.000 0.988 17 Y HN 0.339 nan 8.280 nan 0.000 0.518 18 A N 0.474 123.216 122.820 -0.131 0.000 1.978 18 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 18 A C 2.290 179.776 177.584 -0.162 0.000 1.170 18 A CA 1.737 53.672 52.037 -0.169 0.000 0.636 18 A CB -0.602 18.372 19.000 -0.044 0.000 0.810 18 A HN 0.511 nan 8.150 nan 0.000 0.448 19 R N -1.862 118.575 120.500 -0.105 0.000 2.307 19 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 19 R C 1.354 177.595 176.300 -0.098 0.000 1.000 19 R CA 0.655 56.709 56.100 -0.077 0.000 1.023 19 R CB -0.055 30.224 30.300 -0.035 0.000 0.908 19 R HN 0.721 nan 8.270 nan 0.000 0.473 20 G N 0.281 108.982 108.800 -0.164 0.000 2.211 20 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.201 20 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.201 20 G C -0.194 174.671 174.900 -0.058 0.000 0.997 20 G CA -0.531 44.482 45.100 -0.145 0.000 0.652 20 G HN 0.325 nan 8.290 nan 0.000 0.500 21 Q N 0.456 120.251 119.800 -0.009 0.000 2.286 21 Q HA 0.508 4.848 4.340 -0.000 0.000 0.257 21 Q C 0.712 176.801 176.000 0.148 0.000 0.941 21 Q CA 0.390 56.226 55.803 0.055 0.000 0.912 21 Q CB 1.514 30.280 28.738 0.046 0.000 1.192 21 Q HN 1.649 nan 8.270 nan 0.000 0.410 22 G N 1.104 109.982 108.800 0.130 0.000 2.699 22 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 22 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 22 G C 0.177 175.198 174.900 0.201 0.000 1.301 22 G CA -0.306 44.886 45.100 0.153 0.000 0.816 22 G HN 0.485 nan 8.290 nan 0.000 0.595 23 S N -0.171 115.588 115.700 0.098 0.000 2.446 23 S HA 0.445 4.915 4.470 -0.000 0.000 0.225 23 S C 1.259 175.864 174.600 0.009 0.000 1.016 23 S CA 1.913 60.159 58.200 0.077 0.000 0.943 23 S CB -0.113 63.102 63.200 0.024 0.000 0.786 23 S HN 1.859 nan 8.310 nan 0.000 0.508 24 G N 0.979 109.634 108.800 -0.241 0.000 2.606 24 G HA2 0.501 4.461 3.960 -0.000 0.000 0.300 24 G HA3 0.501 4.461 3.960 -0.000 0.000 0.300 24 G C -3.365 170.943 174.900 -0.986 0.000 1.360 24 G CA -0.966 43.755 45.100 -0.632 0.000 0.783 24 G HN -0.068 nan 8.290 nan 0.000 0.484 25 P HA 0.297 nan 4.420 nan 0.000 0.277 25 P C 0.268 177.412 177.300 -0.260 0.000 1.240 25 P CA -0.039 62.733 63.100 -0.547 0.000 0.798 25 P CB 1.553 33.063 31.700 -0.317 0.000 0.979 26 S N 0.556 116.170 115.700 -0.144 0.000 2.632 26 S HA 0.392 4.862 4.470 -0.000 0.000 0.267 26 S C 1.509 176.072 174.600 -0.061 0.000 1.276 26 S CA -0.033 58.118 58.200 -0.082 0.000 0.998 26 S CB 0.668 63.844 63.200 -0.040 0.000 0.953 26 S HN 0.515 nan 8.310 nan 0.000 0.547 27 A N 1.798 124.591 122.820 -0.045 0.000 1.933 27 A HA 0.127 4.446 4.320 -0.000 0.000 0.218 27 A C 2.146 179.715 177.584 -0.024 0.000 1.175 27 A CA 1.690 53.706 52.037 -0.034 0.000 0.628 27 A CB -1.756 17.228 19.000 -0.027 0.000 0.814 27 A HN 1.165 nan 8.150 nan 0.000 0.444 28 G N -1.203 107.586 108.800 -0.018 0.000 2.422 28 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 28 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 28 G C 1.745 176.641 174.900 -0.007 0.000 1.140 28 G CA 1.238 46.333 45.100 -0.010 0.000 0.775 28 G HN 0.628 nan 8.290 nan 0.000 0.545 29 c N -0.022 118.572 118.600 -0.010 0.000 2.462 29 c HA -0.043 4.526 4.570 -0.000 0.000 0.278 29 c C 3.034 177.120 174.090 -0.008 0.000 1.253 29 c CA 1.382 57.710 56.329 -0.002 0.000 1.713 29 c CB -1.232 41.277 42.510 -0.001 0.000 2.049 29 c HN 0.495 nan 8.230 nan 0.000 0.477 30 c N 0.440 119.026 118.600 -0.023 0.000 2.422 30 c HA -0.059 4.511 4.570 -0.000 0.000 0.279 30 c C 3.214 177.294 174.090 -0.016 0.000 1.305 30 c CA 1.742 58.056 56.329 -0.024 0.000 1.757 30 c CB -1.690 40.798 42.510 -0.037 0.000 1.962 30 c HN 0.826 nan 8.230 nan 0.000 0.499 31 S N 0.726 116.417 115.700 -0.014 0.000 2.356 31 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 31 S C 2.024 176.621 174.600 -0.006 0.000 1.032 31 S CA 1.986 60.180 58.200 -0.010 0.000 1.005 31 S CB -0.539 62.656 63.200 -0.010 0.000 0.867 31 S HN 0.628 nan 8.310 nan 0.000 0.449 32 G N 0.687 109.486 108.800 -0.002 0.000 2.418 32 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 32 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 32 G C 1.505 176.407 174.900 0.003 0.000 1.158 32 G CA 0.993 46.094 45.100 0.002 0.000 0.771 32 G HN 0.458 nan 8.290 nan 0.000 0.545 33 V N 0.351 120.266 119.914 0.001 0.000 2.343 33 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 33 V C 2.830 178.920 176.094 -0.007 0.000 1.051 33 V CA 2.113 64.413 62.300 -0.001 0.000 1.036 33 V CB -0.381 31.441 31.823 -0.002 0.000 0.654 33 V HN 0.348 nan 8.190 nan 0.000 0.451 34 R N -0.537 119.958 120.500 -0.009 0.000 2.115 34 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 34 R C 2.504 178.800 176.300 -0.007 0.000 1.100 34 R CA 1.463 57.556 56.100 -0.011 0.000 0.980 34 R CB -0.161 30.131 30.300 -0.012 0.000 0.875 34 R HN 0.492 nan 8.270 nan 0.000 0.445 35 S N 0.924 116.622 115.700 -0.004 0.000 2.368 35 S HA -0.133 4.336 4.470 -0.000 0.000 0.225 35 S C 1.676 176.277 174.600 0.001 0.000 1.030 35 S CA 0.847 59.046 58.200 -0.001 0.000 0.999 35 S CB -0.159 63.041 63.200 0.001 0.000 0.844 35 S HN 0.174 nan 8.310 nan 0.000 0.459 36 L N 2.522 123.746 121.223 0.002 0.000 2.027 36 L HA -0.038 4.301 4.340 -0.000 0.000 0.206 36 L C 2.055 178.927 176.870 0.004 0.000 1.074 36 L CA 1.534 56.377 54.840 0.006 0.000 0.745 36 L CB -0.801 41.264 42.059 0.010 0.000 0.898 36 L HN 0.363 nan 8.230 nan 0.000 0.433 37 N N -0.747 117.951 118.700 -0.004 0.000 2.104 37 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 37 N C 1.545 177.052 175.510 -0.004 0.000 1.024 37 N CA 1.698 54.742 53.050 -0.009 0.000 0.853 37 N CB -0.039 38.436 38.487 -0.019 0.000 1.008 37 N HN 0.504 nan 8.380 nan 0.000 0.424 38 N N -0.102 118.596 118.700 -0.003 0.000 2.216 38 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 38 N C 1.657 177.168 175.510 0.002 0.000 1.017 38 N CA 0.884 53.933 53.050 -0.001 0.000 0.861 38 N CB -0.043 38.443 38.487 -0.002 0.000 0.986 38 N HN 0.249 nan 8.380 nan 0.000 0.428 39 A N 0.738 123.560 122.820 0.004 0.000 2.014 39 A HA 0.245 4.565 4.320 -0.000 0.000 0.218 39 A C 1.310 178.900 177.584 0.010 0.000 1.163 39 A CA 0.642 52.683 52.037 0.007 0.000 0.652 39 A CB -0.224 18.781 19.000 0.007 0.000 0.808 39 A HN 0.265 nan 8.150 nan 0.000 0.449 40 A N 1.186 124.014 122.820 0.012 0.000 2.981 40 A HA 0.355 4.675 4.320 -0.000 0.000 0.280 40 A C 1.266 178.860 177.584 0.017 0.000 1.743 40 A CA -0.208 51.840 52.037 0.018 0.000 1.430 40 A CB -0.493 18.523 19.000 0.026 0.000 1.085 40 A HN 0.542 nan 8.150 nan 0.000 0.597 41 R N 0.993 121.501 120.500 0.014 0.000 2.334 41 R HA 0.051 4.391 4.340 -0.000 0.000 0.216 41 R C 0.028 176.336 176.300 0.013 0.000 0.905 41 R CA 0.967 57.074 56.100 0.012 0.000 1.064 41 R CB -0.520 29.785 30.300 0.008 0.000 1.046 41 R HN 0.555 nan 8.270 nan 0.000 0.508 42 T N -4.150 110.413 114.554 0.016 0.000 2.865 42 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 42 T C 0.763 175.475 174.700 0.021 0.000 1.119 42 T CA -0.538 61.572 62.100 0.016 0.000 1.007 42 T CB 1.960 70.836 68.868 0.012 0.000 1.225 42 T HN -0.124 nan 8.240 nan 0.000 0.515 43 T N 1.070 115.635 114.554 0.019 0.000 2.720 43 T HA -0.054 4.295 4.350 -0.000 0.000 0.268 43 T C 2.319 177.030 174.700 0.019 0.000 1.037 43 T CA 1.886 63.999 62.100 0.021 0.000 1.144 43 T CB -0.879 67.998 68.868 0.015 0.000 0.864 43 T HN 0.821 nan 8.240 nan 0.000 0.444 44 A N 1.858 124.687 122.820 0.014 0.000 1.902 44 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 44 A C 2.102 179.695 177.584 0.016 0.000 1.181 44 A CA 1.746 53.790 52.037 0.012 0.000 0.623 44 A CB -0.611 18.394 19.000 0.009 0.000 0.818 44 A HN 0.362 nan 8.150 nan 0.000 0.443 45 D N -0.479 119.932 120.400 0.018 0.000 2.144 45 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 45 D C 2.159 178.478 176.300 0.032 0.000 0.984 45 D CA 1.071 55.084 54.000 0.022 0.000 0.834 45 D CB -0.314 40.498 40.800 0.020 0.000 0.955 45 D HN 0.468 nan 8.370 nan 0.000 0.465 46 R N 0.242 120.766 120.500 0.040 0.000 2.115 46 R HA 0.104 4.444 4.340 -0.000 0.000 0.226 46 R C 2.324 178.661 176.300 0.063 0.000 1.100 46 R CA 0.540 56.680 56.100 0.066 0.000 0.980 46 R CB 0.074 30.422 30.300 0.080 0.000 0.875 46 R HN 0.129 nan 8.270 nan 0.000 0.445 47 R N 0.178 120.697 120.500 0.032 0.000 2.115 47 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 47 R C 2.168 178.473 176.300 0.008 0.000 1.100 47 R CA 1.103 57.208 56.100 0.007 0.000 0.980 47 R CB -0.117 30.180 30.300 -0.005 0.000 0.875 47 R HN 0.159 nan 8.270 nan 0.000 0.445 48 A N 1.215 124.046 122.820 0.017 0.000 1.898 48 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 48 A C 2.330 179.929 177.584 0.025 0.000 1.183 48 A CA 1.286 53.333 52.037 0.016 0.000 0.622 48 A CB -0.418 18.591 19.000 0.015 0.000 0.824 48 A HN 0.334 nan 8.150 nan 0.000 0.444 49 A N -0.960 121.884 122.820 0.039 0.000 1.930 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 49 A C 2.368 179.993 177.584 0.069 0.000 1.175 49 A CA 1.600 53.668 52.037 0.051 0.000 0.627 49 A CB -1.411 17.625 19.000 0.059 0.000 0.815 49 A HN 0.781 nan 8.150 nan 0.000 0.443 50 c N 0.123 118.771 118.600 0.081 0.000 2.413 50 c HA -0.144 4.426 4.570 -0.000 0.000 0.277 50 c C 2.585 176.690 174.090 0.024 0.000 1.228 50 c CA 1.598 57.972 56.329 0.075 0.000 1.731 50 c CB -1.555 40.942 42.510 -0.021 0.000 2.042 50 c HN 0.640 nan 8.230 nan 0.000 0.468 51 N N 0.063 118.766 118.700 0.005 0.000 2.120 51 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 51 N C 1.750 177.266 175.510 0.011 0.000 1.024 51 N CA 1.908 54.957 53.050 -0.002 0.000 0.852 51 N CB -0.590 37.894 38.487 -0.006 0.000 1.003 51 N HN 0.618 nan 8.380 nan 0.000 0.424 52 c N 0.760 119.372 118.600 0.019 0.000 2.446 52 c HA 0.020 4.590 4.570 -0.000 0.000 0.277 52 c C 2.832 176.938 174.090 0.027 0.000 1.275 52 c CA 0.168 56.509 56.329 0.021 0.000 1.727 52 c CB -1.171 41.353 42.510 0.022 0.000 2.010 52 c HN 0.393 nan 8.230 nan 0.000 0.486 53 L N 0.815 122.063 121.223 0.041 0.000 2.109 53 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 53 L C 2.630 179.526 176.870 0.043 0.000 1.086 53 L CA 1.398 56.268 54.840 0.050 0.000 0.760 53 L CB -0.643 41.464 42.059 0.079 0.000 0.910 53 L HN 0.367 nan 8.230 nan 0.000 0.437 54 K N 0.488 120.909 120.400 0.035 0.000 2.097 54 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 54 K C 2.038 178.646 176.600 0.014 0.000 1.049 54 K CA 1.515 57.815 56.287 0.021 0.000 0.933 54 K CB -0.118 32.384 32.500 0.002 0.000 0.717 54 K HN 0.305 nan 8.250 nan 0.000 0.442 55 N N 0.337 119.044 118.700 0.012 0.000 2.171 55 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 55 N C 1.743 177.260 175.510 0.011 0.000 1.021 55 N CA 1.254 54.308 53.050 0.008 0.000 0.854 55 N CB -0.086 38.405 38.487 0.007 0.000 0.994 55 N HN 0.256 nan 8.380 nan 0.000 0.426 56 A N 1.089 123.918 122.820 0.015 0.000 1.908 56 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 56 A C 2.438 180.030 177.584 0.014 0.000 1.181 56 A CA 1.912 53.959 52.037 0.016 0.000 0.627 56 A CB -0.964 18.048 19.000 0.021 0.000 0.818 56 A HN 0.511 nan 8.150 nan 0.000 0.445 57 A N -0.221 122.609 122.820 0.017 0.000 1.902 57 A HA 0.201 4.520 4.320 -0.000 0.000 0.217 57 A C 2.366 179.954 177.584 0.007 0.000 1.181 57 A CA 1.859 53.905 52.037 0.014 0.000 0.623 57 A CB -0.918 18.094 19.000 0.021 0.000 0.818 57 A HN 1.148 nan 8.150 nan 0.000 0.443 58 A N -1.078 121.746 122.820 0.006 0.000 2.239 58 A HA 0.334 4.654 4.320 -0.000 0.000 0.209 58 A C 1.638 179.222 177.584 0.001 0.000 1.171 58 A CA 1.259 53.297 52.037 0.002 0.000 0.768 58 A CB -0.610 18.391 19.000 0.001 0.000 0.790 58 A HN 0.868 nan 8.150 nan 0.000 0.478 59 G N -1.054 107.747 108.800 0.002 0.000 3.839 59 G HA2 0.413 4.373 3.960 -0.000 0.000 0.286 59 G HA3 0.413 4.373 3.960 -0.000 0.000 0.286 59 G C -0.245 174.655 174.900 -0.000 0.000 1.005 59 G CA 0.033 45.133 45.100 0.001 0.000 0.824 59 G HN 0.120 nan 8.290 nan 0.000 0.489 60 V N 2.868 122.781 119.914 -0.002 0.000 2.353 60 V HA 0.317 4.437 4.120 -0.000 0.000 0.264 60 V C 0.782 176.871 176.094 -0.009 0.000 1.049 60 V CA -0.680 61.617 62.300 -0.005 0.000 0.896 60 V CB 0.548 32.365 31.823 -0.009 0.000 1.025 60 V HN 0.436 nan 8.190 nan 0.000 0.475 61 S N 4.047 119.742 115.700 -0.007 0.000 2.531 61 S HA 0.490 4.960 4.470 -0.000 0.000 0.279 61 S C 1.125 175.718 174.600 -0.013 0.000 1.305 61 S CA 0.286 58.481 58.200 -0.009 0.000 1.058 61 S CB 0.953 64.150 63.200 -0.006 0.000 0.899 61 S HN 2.042 nan 8.310 nan 0.000 0.493 62 G N 1.739 110.530 108.800 -0.015 0.000 2.147 62 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 62 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 62 G C -0.086 174.795 174.900 -0.031 0.000 1.005 62 G CA 0.027 45.115 45.100 -0.020 0.000 0.713 62 G HN 1.265 nan 8.290 nan 0.000 0.515 63 L N 0.551 121.756 121.223 -0.030 0.000 2.593 63 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 63 L C 0.551 177.388 176.870 -0.054 0.000 1.243 63 L CA 0.960 55.775 54.840 -0.042 0.000 0.890 63 L CB 0.379 42.420 42.059 -0.031 0.000 1.134 63 L HN 0.356 nan 8.230 nan 0.000 0.502 64 N N 3.424 122.073 118.700 -0.084 0.000 2.621 64 N HA 0.436 5.176 4.740 -0.000 0.000 0.237 64 N C 0.860 176.312 175.510 -0.097 0.000 0.997 64 N CA 0.319 53.311 53.050 -0.096 0.000 0.918 64 N CB 1.238 39.640 38.487 -0.141 0.000 1.122 64 N HN 0.871 nan 8.380 nan 0.000 0.510 65 A N 2.967 125.751 122.820 -0.060 0.000 1.884 65 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 65 A C 2.075 179.632 177.584 -0.044 0.000 1.197 65 A CA 2.168 54.180 52.037 -0.042 0.000 0.637 65 A CB -1.407 17.578 19.000 -0.024 0.000 0.827 65 A HN 0.732 nan 8.150 nan 0.000 0.450 66 G N -0.321 108.452 108.800 -0.046 0.000 2.491 66 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 66 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 66 G C 1.427 176.296 174.900 -0.051 0.000 1.180 66 G CA 1.373 46.452 45.100 -0.034 0.000 0.774 66 G HN 0.559 nan 8.290 nan 0.000 0.562 67 N N 1.168 119.787 118.700 -0.136 0.000 2.069 67 N HA -0.051 4.688 4.740 -0.000 0.000 0.191 67 N C 2.461 177.863 175.510 -0.179 0.000 1.031 67 N CA 1.444 54.323 53.050 -0.286 0.000 0.852 67 N CB -0.620 37.456 38.487 -0.684 0.000 1.018 67 N HN 0.324 nan 8.380 nan 0.000 0.423 68 A N 0.509 123.247 122.820 -0.138 0.000 1.940 68 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 68 A C 2.224 179.818 177.584 0.016 0.000 1.176 68 A CA 2.026 54.035 52.037 -0.045 0.000 0.631 68 A CB -0.897 18.080 19.000 -0.039 0.000 0.814 68 A HN 0.335 nan 8.150 nan 0.000 0.446 69 A N -0.073 122.755 122.820 0.012 0.000 2.067 69 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 69 A C 2.371 179.981 177.584 0.044 0.000 1.156 69 A CA 1.783 53.836 52.037 0.027 0.000 0.683 69 A CB -0.696 18.315 19.000 0.018 0.000 0.808 69 A HN 0.971 nan 8.150 nan 0.000 0.455 70 S N -0.019 115.724 115.700 0.072 0.000 2.461 70 S HA -0.039 4.430 4.470 -0.000 0.000 0.228 70 S C 1.802 176.473 174.600 0.117 0.000 1.005 70 S CA 0.838 59.100 58.200 0.103 0.000 0.942 70 S CB -0.721 62.576 63.200 0.162 0.000 0.776 70 S HN 0.478 nan 8.310 nan 0.000 0.514 71 I N 2.570 123.230 120.570 0.149 0.000 2.113 71 I HA -0.148 4.021 4.170 -0.000 0.000 0.242 71 I C -0.663 175.478 176.117 0.039 0.000 1.064 71 I CA 1.619 62.989 61.300 0.117 0.000 1.320 71 I CB -1.558 36.522 38.000 0.133 0.000 1.028 71 I HN 0.303 nan 8.210 nan 0.000 0.406 72 P HA -0.131 nan 4.420 nan 0.000 0.217 72 P C 1.754 179.047 177.300 -0.013 0.000 1.150 72 P CA 1.779 64.873 63.100 -0.010 0.000 0.832 72 P CB -0.062 31.618 31.700 -0.033 0.000 0.787 73 S N -0.949 114.749 115.700 -0.004 0.000 2.446 73 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 73 S C 1.774 176.369 174.600 -0.008 0.000 1.016 73 S CA 0.594 58.790 58.200 -0.007 0.000 0.943 73 S CB -0.733 62.467 63.200 -0.001 0.000 0.786 73 S HN 0.069 nan 8.310 nan 0.000 0.508 74 K N -0.007 120.390 120.400 -0.005 0.000 2.366 74 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 74 K C 0.932 177.506 176.600 -0.044 0.000 1.044 74 K CA 0.702 56.973 56.287 -0.028 0.000 0.973 74 K CB -0.172 32.303 32.500 -0.042 0.000 0.767 74 K HN 0.422 nan 8.250 nan 0.000 0.475 75 c N 0.362 118.942 118.600 -0.033 0.000 2.855 75 c HA 0.223 4.793 4.570 -0.000 0.000 0.279 75 c C 1.324 175.398 174.090 -0.028 0.000 1.270 75 c CA 0.031 56.339 56.329 -0.035 0.000 1.702 75 c CB -0.544 41.949 42.510 -0.029 0.000 1.949 75 c HN 0.732 nan 8.230 nan 0.000 0.618 76 G N 1.165 109.950 108.800 -0.025 0.000 2.153 76 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.252 76 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.252 76 G C -0.003 174.883 174.900 -0.024 0.000 0.994 76 G CA 0.561 45.648 45.100 -0.023 0.000 0.698 76 G HN 0.438 nan 8.290 nan 0.000 0.521 77 V N 1.259 121.156 119.914 -0.027 0.000 2.435 77 V HA 0.712 4.832 4.120 -0.000 0.000 0.290 77 V C 0.524 176.592 176.094 -0.044 0.000 1.030 77 V CA -0.059 62.221 62.300 -0.034 0.000 0.881 77 V CB 1.866 33.669 31.823 -0.035 0.000 0.983 77 V HN 0.865 nan 8.190 nan 0.000 0.445 78 S N 5.936 121.606 115.700 -0.049 0.000 2.449 78 S HA 0.864 5.334 4.470 -0.000 0.000 0.310 78 S C -0.630 173.916 174.600 -0.089 0.000 1.096 78 S CA -0.656 57.508 58.200 -0.060 0.000 1.095 78 S CB 1.385 64.560 63.200 -0.042 0.000 1.007 78 S HN 0.771 nan 8.310 nan 0.000 0.474 79 I N -0.753 119.734 120.570 -0.137 0.000 2.828 79 I HA 0.602 4.772 4.170 -0.000 0.000 0.302 79 I C -2.101 173.888 176.117 -0.213 0.000 1.101 79 I CA -2.650 58.515 61.300 -0.225 0.000 1.031 79 I CB 2.144 39.898 38.000 -0.409 0.000 1.231 79 I HN 0.387 nan 8.210 nan 0.000 0.427 80 P HA 0.076 nan 4.420 nan 0.000 0.247 80 P C -0.877 176.446 177.300 0.038 0.000 1.225 80 P CA 0.793 63.868 63.100 -0.043 0.000 0.768 80 P CB -0.432 31.291 31.700 0.039 0.000 1.020 81 Y N -4.158 116.145 120.300 0.005 0.000 2.609 81 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 81 Y C -0.774 175.129 175.900 0.007 0.000 1.129 81 Y CA -1.371 56.732 58.100 0.005 0.000 1.040 81 Y CB 0.354 38.816 38.460 0.004 0.000 1.310 81 Y HN -0.434 nan 8.280 nan 0.000 0.460 82 T N 4.352 119.038 114.554 0.220 0.000 2.771 82 T HA 0.340 4.689 4.350 -0.000 0.000 0.291 82 T C 0.029 174.864 174.700 0.225 0.000 0.954 82 T CA -0.490 61.695 62.100 0.140 0.000 1.045 82 T CB 0.317 69.236 68.868 0.085 0.000 0.917 82 T HN 0.437 nan 8.240 nan 0.000 0.484 83 I N 3.974 124.650 120.570 0.175 0.000 2.578 83 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 83 I C 0.813 176.987 176.117 0.094 0.000 1.126 83 I CA 0.588 61.990 61.300 0.169 0.000 1.380 83 I CB -0.650 37.421 38.000 0.117 0.000 1.408 83 I HN 0.573 nan 8.210 nan 0.000 0.532 84 S N 3.874 119.619 115.700 0.074 0.000 2.607 84 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 84 S C 0.958 175.568 174.600 0.017 0.000 1.148 84 S CA -0.042 58.181 58.200 0.038 0.000 0.833 84 S CB 1.587 64.809 63.200 0.037 0.000 1.130 84 S HN 0.711 nan 8.310 nan 0.000 0.470 85 T N 0.253 114.812 114.554 0.008 0.000 3.051 85 T HA 0.032 4.381 4.350 -0.000 0.000 0.269 85 T C 1.398 176.094 174.700 -0.008 0.000 1.127 85 T CA 1.463 63.562 62.100 -0.001 0.000 1.107 85 T CB -0.327 68.541 68.868 -0.001 0.000 0.898 85 T HN 0.320 nan 8.240 nan 0.000 0.517 86 S N 0.877 116.574 115.700 -0.005 0.000 2.524 86 S HA 0.130 4.600 4.470 -0.000 0.000 0.216 86 S C 0.738 175.322 174.600 -0.026 0.000 0.987 86 S CA -0.133 58.060 58.200 -0.011 0.000 0.909 86 S CB -0.156 63.042 63.200 -0.003 0.000 0.781 86 S HN 0.607 nan 8.310 nan 0.000 0.521 87 T N 3.191 117.724 114.554 -0.035 0.000 2.902 87 T HA 0.024 4.374 4.350 -0.000 0.000 0.301 87 T C -0.269 174.365 174.700 -0.110 0.000 1.012 87 T CA 0.092 62.139 62.100 -0.089 0.000 1.151 87 T CB 0.403 69.198 68.868 -0.122 0.000 0.946 87 T HN 0.019 nan 8.240 nan 0.000 0.542 88 D N 2.107 122.430 120.400 -0.129 0.000 2.467 88 D HA 0.182 4.822 4.640 -0.000 0.000 0.220 88 D C 0.648 176.852 176.300 -0.161 0.000 1.103 88 D CA -0.811 53.123 54.000 -0.110 0.000 0.886 88 D CB 0.133 40.887 40.800 -0.077 0.000 1.025 88 D HN 0.540 nan 8.370 nan 0.000 0.514 89 c N 1.762 120.270 118.600 -0.154 0.000 2.430 89 c HA -0.088 4.482 4.570 -0.000 0.000 0.288 89 c C 2.528 176.553 174.090 -0.108 0.000 1.448 89 c CA 1.057 57.288 56.329 -0.164 0.000 1.784 89 c CB -1.334 41.110 42.510 -0.110 0.000 1.776 89 c HN 0.714 nan 8.230 nan 0.000 0.547 90 S N 0.880 116.532 115.700 -0.081 0.000 2.496 90 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 90 S C 1.866 176.435 174.600 -0.050 0.000 0.996 90 S CA 0.519 58.687 58.200 -0.052 0.000 0.927 90 S CB -0.464 62.713 63.200 -0.039 0.000 0.774 90 S HN 0.765 nan 8.310 nan 0.000 0.524 91 R N 1.105 121.563 120.500 -0.070 0.000 2.300 91 R HA 0.247 4.587 4.340 -0.000 0.000 0.199 91 R C -0.434 175.833 176.300 -0.055 0.000 0.920 91 R CA 0.052 56.119 56.100 -0.056 0.000 1.046 91 R CB 0.019 30.282 30.300 -0.061 0.000 0.984 91 R HN 0.311 nan 8.270 nan 0.000 0.493 92 V N 3.667 123.530 119.914 -0.085 0.000 2.479 92 V HA 0.088 4.207 4.120 -0.000 0.000 0.281 92 V C 0.250 176.350 176.094 0.010 0.000 1.031 92 V CA 0.345 62.614 62.300 -0.052 0.000 1.038 92 V CB 0.182 31.932 31.823 -0.121 0.000 0.981 92 V HN 0.627 nan 8.190 nan 0.000 0.478 93 N N 0.000 118.726 118.700 0.043 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.074 53.050 0.040 0.000 0.885 93 N CB 0.000 38.509 38.487 0.036 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667