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 2avv_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AISTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.710 120.529 119.800 0.031 0.000 2.465 2 Q HA 0.493 4.831 4.340 -0.002 0.000 0.237 2 Q C -0.357 175.669 176.000 0.043 0.000 1.051 2 Q CA -0.223 55.601 55.803 0.035 0.000 0.874 2 Q CB 0.721 29.484 28.738 0.041 0.000 1.207 2 Q HN 0.296 nan 8.270 nan 0.000 0.508 3 I N 2.800 123.393 120.570 0.037 0.000 2.337 3 I HA 0.080 4.248 4.170 -0.002 0.000 0.291 3 I C 1.072 177.224 176.117 0.060 0.000 1.046 3 I CA -0.269 61.058 61.300 0.044 0.000 1.324 3 I CB 0.725 38.741 38.000 0.026 0.000 1.409 3 I HN 0.502 nan 8.210 nan 0.000 0.494 4 T N 3.952 118.564 114.554 0.096 0.000 2.754 4 T HA 0.438 4.787 4.350 -0.002 0.000 0.286 4 T C 0.384 175.150 174.700 0.109 0.000 0.997 4 T CA -0.509 61.674 62.100 0.138 0.000 0.982 4 T CB 1.201 70.237 68.868 0.280 0.000 1.027 4 T HN 0.499 nan 8.240 nan 0.000 0.529 5 L N -0.392 120.859 121.223 0.046 0.000 3.267 5 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 5 L C 0.957 177.796 176.870 -0.051 0.000 1.260 5 L CA -0.596 54.230 54.840 -0.023 0.000 1.034 5 L CB -0.058 41.949 42.059 -0.087 0.000 1.413 5 L HN 0.743 nan 8.230 nan 0.000 0.594 6 W N 0.840 122.133 121.300 -0.011 0.000 2.374 6 W HA -0.070 4.589 4.660 -0.000 0.000 0.288 6 W C 1.262 177.774 176.519 -0.011 0.000 1.218 6 W CA 0.791 58.129 57.345 -0.011 0.000 1.245 6 W CB 0.214 29.669 29.460 -0.008 0.000 1.126 6 W HN -0.079 nan 8.180 nan 0.000 0.545 7 K N 0.021 120.545 120.400 0.206 0.000 2.350 7 K HA 0.350 4.668 4.320 -0.002 0.000 0.241 7 K C -0.174 176.462 176.600 0.061 0.000 0.994 7 K CA -1.163 55.193 56.287 0.115 0.000 0.839 7 K CB 1.235 33.795 32.500 0.100 0.000 1.244 7 K HN -0.231 nan 8.250 nan 0.000 0.443 8 R N 2.145 122.667 120.500 0.036 0.000 2.538 8 R HA 0.022 4.360 4.340 -0.002 0.000 0.282 8 R C -1.872 174.440 176.300 0.020 0.000 1.009 8 R CA -0.953 55.158 56.100 0.018 0.000 1.063 8 R CB -0.130 30.176 30.300 0.010 0.000 0.945 8 R HN 0.222 nan 8.270 nan 0.000 0.414 9 P HA 0.074 nan 4.420 nan 0.000 0.244 9 P C -0.691 176.613 177.300 0.006 0.000 1.769 9 P CA 0.224 63.331 63.100 0.012 0.000 1.102 9 P CB 0.134 31.837 31.700 0.005 0.000 1.937 10 L N 3.427 124.656 121.223 0.010 0.000 2.292 10 L HA 0.522 4.861 4.340 -0.002 0.000 0.284 10 L C 0.860 177.735 176.870 0.009 0.000 1.065 10 L CA -0.873 53.971 54.840 0.007 0.000 0.806 10 L CB 1.664 43.727 42.059 0.007 0.000 1.175 10 L HN 0.123 nan 8.230 nan 0.000 0.431 11 V N -0.635 119.283 119.914 0.006 0.000 3.141 11 V HA 0.610 4.729 4.120 -0.002 0.000 0.312 11 V C -0.102 175.998 176.094 0.010 0.000 1.157 11 V CA -0.657 61.650 62.300 0.011 0.000 1.041 11 V CB 1.933 33.763 31.823 0.012 0.000 1.071 11 V HN 0.637 nan 8.190 nan 0.000 0.441 12 T N 3.951 118.513 114.554 0.014 0.000 2.817 12 T HA 0.680 5.029 4.350 -0.002 0.000 0.293 12 T C -0.006 174.703 174.700 0.015 0.000 0.964 12 T CA 0.124 62.230 62.100 0.011 0.000 1.085 12 T CB 0.504 69.379 68.868 0.012 0.000 0.921 12 T HN 0.943 nan 8.240 nan 0.000 0.502 13 I N -0.241 120.334 120.570 0.007 0.000 2.846 13 I HA 0.786 4.955 4.170 -0.002 0.000 0.307 13 I C -0.665 175.452 176.117 0.001 0.000 1.053 13 I CA -1.311 59.994 61.300 0.007 0.000 1.050 13 I CB 2.214 40.215 38.000 0.001 0.000 1.239 13 I HN 0.377 nan 8.210 nan 0.000 0.439 14 K N 4.989 125.389 120.400 0.001 0.000 2.463 14 K HA 0.704 5.022 4.320 -0.002 0.000 0.255 14 K C -1.881 174.711 176.600 -0.013 0.000 0.942 14 K CA -0.654 55.629 56.287 -0.006 0.000 0.814 14 K CB 2.080 34.578 32.500 -0.003 0.000 1.122 14 K HN 0.842 nan 8.250 nan 0.000 0.425 15 I N 2.626 123.182 120.570 -0.024 0.000 2.692 15 I HA 0.368 4.536 4.170 -0.002 0.000 0.293 15 I C 0.437 176.525 176.117 -0.048 0.000 1.200 15 I CA 0.019 61.297 61.300 -0.038 0.000 1.036 15 I CB 1.928 39.898 38.000 -0.049 0.000 1.258 15 I HN 0.891 nan 8.210 nan 0.000 0.421 16 G N 4.389 113.157 108.800 -0.054 0.000 2.233 16 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.270 16 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.270 16 G C 1.082 175.963 174.900 -0.032 0.000 1.011 16 G CA 0.648 45.716 45.100 -0.052 0.000 0.762 16 G HN 2.125 nan 8.290 nan 0.000 0.511 17 G N -1.668 107.118 108.800 -0.024 0.000 2.179 17 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 17 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 17 G C 0.198 175.089 174.900 -0.016 0.000 0.977 17 G CA 1.410 46.501 45.100 -0.016 0.000 0.641 17 G HN 1.471 nan 8.290 nan 0.000 0.533 18 Q N -0.221 119.567 119.800 -0.021 0.000 2.274 18 Q HA 0.711 5.049 4.340 -0.002 0.000 0.260 18 Q C 0.092 176.082 176.000 -0.017 0.000 0.974 18 Q CA -0.952 54.840 55.803 -0.019 0.000 0.876 18 Q CB 0.906 29.630 28.738 -0.024 0.000 1.297 18 Q HN 0.337 nan 8.270 nan 0.000 0.446 19 L N 3.611 124.827 121.223 -0.012 0.000 2.305 19 L HA 0.486 4.824 4.340 -0.002 0.000 0.281 19 L C -0.198 176.665 176.870 -0.011 0.000 1.085 19 L CA -0.075 54.759 54.840 -0.009 0.000 0.813 19 L CB 0.857 42.913 42.059 -0.005 0.000 1.157 19 L HN 0.600 nan 8.230 nan 0.000 0.436 20 K N 2.289 122.683 120.400 -0.010 0.000 2.495 20 K HA 0.494 4.813 4.320 -0.002 0.000 0.268 20 K C -1.285 175.311 176.600 -0.007 0.000 1.008 20 K CA -0.978 55.302 56.287 -0.011 0.000 0.882 20 K CB 2.416 34.906 32.500 -0.017 0.000 1.443 20 K HN 0.443 nan 8.250 nan 0.000 0.447 21 E N 0.432 120.628 120.200 -0.007 0.000 2.204 21 E HA 0.621 4.970 4.350 -0.002 0.000 0.276 21 E C -1.175 175.421 176.600 -0.007 0.000 0.974 21 E CA -0.757 55.640 56.400 -0.004 0.000 0.815 21 E CB 1.925 31.623 29.700 -0.003 0.000 1.119 21 E HN 0.569 nan 8.360 nan 0.000 0.393 22 A N 2.278 125.095 122.820 -0.005 0.000 2.606 22 A HA 0.509 4.828 4.320 -0.002 0.000 0.293 22 A C -1.811 175.769 177.584 -0.007 0.000 1.082 22 A CA -0.722 51.310 52.037 -0.008 0.000 0.685 22 A CB 1.212 20.206 19.000 -0.009 0.000 1.284 22 A HN 0.450 nan 8.150 nan 0.000 0.408 23 L N 1.376 122.593 121.223 -0.010 0.000 2.275 23 L HA 0.570 4.908 4.340 -0.002 0.000 0.288 23 L C -0.762 176.100 176.870 -0.013 0.000 1.046 23 L CA -0.263 54.571 54.840 -0.010 0.000 0.805 23 L CB 0.668 42.720 42.059 -0.013 0.000 1.193 23 L HN 0.571 nan 8.230 nan 0.000 0.426 24 L N 5.080 126.296 121.223 -0.013 0.000 2.385 24 L HA 0.286 4.625 4.340 -0.002 0.000 0.281 24 L C -0.431 176.428 176.870 -0.018 0.000 1.106 24 L CA -0.013 54.817 54.840 -0.017 0.000 0.856 24 L CB 0.322 42.370 42.059 -0.019 0.000 1.186 24 L HN 0.583 nan 8.230 nan 0.000 0.453 25 D N 1.846 122.235 120.400 -0.019 0.000 2.420 25 D HA 0.105 4.743 4.640 -0.002 0.000 0.255 25 D C 1.154 177.441 176.300 -0.021 0.000 1.185 25 D CA -0.378 53.609 54.000 -0.022 0.000 0.904 25 D CB 1.416 42.202 40.800 -0.023 0.000 1.102 25 D HN 0.575 nan 8.370 nan 0.000 0.534 26 T N -0.376 114.166 114.554 -0.019 0.000 3.007 26 T HA 0.013 4.362 4.350 -0.002 0.000 0.270 26 T C 1.674 176.363 174.700 -0.017 0.000 1.107 26 T CA 0.742 62.833 62.100 -0.015 0.000 1.118 26 T CB 0.093 68.956 68.868 -0.009 0.000 0.889 26 T HN 0.292 nan 8.240 nan 0.000 0.506 27 G N 0.606 109.392 108.800 -0.025 0.000 2.985 27 G HA2 0.494 4.453 3.960 -0.002 0.000 0.209 27 G HA3 0.494 4.453 3.960 -0.002 0.000 0.209 27 G C 0.482 175.363 174.900 -0.032 0.000 1.165 27 G CA 0.007 45.090 45.100 -0.028 0.000 0.776 27 G HN 0.797 nan 8.290 nan 0.000 0.541 28 A N 0.649 123.452 122.820 -0.029 0.000 2.276 28 A HA 0.494 4.813 4.320 -0.002 0.000 0.300 28 A C 0.782 178.352 177.584 -0.023 0.000 1.235 28 A CA -0.446 51.572 52.037 -0.032 0.000 0.867 28 A CB 0.646 19.628 19.000 -0.030 0.000 1.137 28 A HN 0.074 nan 8.150 nan 0.000 0.527 29 D N 1.083 121.469 120.400 -0.024 0.000 2.144 29 D HA -0.051 4.587 4.640 -0.002 0.000 0.200 29 D C 0.074 176.370 176.300 -0.006 0.000 0.978 29 D CA 1.520 55.512 54.000 -0.013 0.000 0.833 29 D CB 0.259 41.051 40.800 -0.012 0.000 0.961 29 D HN 0.633 nan 8.370 nan 0.000 0.470 30 D N -0.715 119.679 120.400 -0.009 0.000 2.497 30 D HA 0.268 4.907 4.640 -0.002 0.000 0.243 30 D C -0.388 175.911 176.300 -0.003 0.000 1.039 30 D CA -0.380 53.621 54.000 0.001 0.000 1.052 30 D CB 1.475 42.279 40.800 0.006 0.000 1.344 30 D HN -0.284 nan 8.370 nan 0.000 0.553 31 T N 0.556 115.113 114.554 0.006 0.000 2.767 31 T HA 0.493 4.842 4.350 -0.002 0.000 0.284 31 T C -0.233 174.469 174.700 0.005 0.000 0.973 31 T CA -0.504 61.598 62.100 0.003 0.000 0.996 31 T CB 0.875 69.748 68.868 0.007 0.000 0.927 31 T HN 0.086 nan 8.240 nan 0.000 0.456 32 V N 4.885 124.796 119.914 -0.006 0.000 2.577 32 V HA 0.552 4.670 4.120 -0.002 0.000 0.303 32 V C -0.614 175.470 176.094 -0.016 0.000 1.042 32 V CA -1.012 61.284 62.300 -0.008 0.000 0.872 32 V CB 1.796 33.610 31.823 -0.014 0.000 0.998 32 V HN 0.701 nan 8.190 nan 0.000 0.423 33 I N 2.360 122.918 120.570 -0.020 0.000 2.493 33 I HA 0.470 4.639 4.170 -0.002 0.000 0.298 33 I C 0.557 176.653 176.117 -0.035 0.000 0.998 33 I CA -0.681 60.600 61.300 -0.031 0.000 1.137 33 I CB 2.070 40.045 38.000 -0.043 0.000 1.310 33 I HN 0.744 nan 8.210 nan 0.000 0.445 34 E N 3.649 123.829 120.200 -0.034 0.000 2.436 34 E HA -0.004 4.345 4.350 -0.002 0.000 0.262 34 E C -0.189 176.385 176.600 -0.044 0.000 1.063 34 E CA -0.247 56.133 56.400 -0.035 0.000 0.944 34 E CB 0.476 30.158 29.700 -0.029 0.000 0.950 34 E HN 0.296 nan 8.360 nan 0.000 0.444 35 E N 2.541 122.715 120.200 -0.044 0.000 2.765 35 E HA -0.088 4.260 4.350 -0.002 0.000 0.256 35 E C 0.051 176.620 176.600 -0.052 0.000 0.935 35 E CA 0.998 57.367 56.400 -0.052 0.000 0.954 35 E CB -0.075 29.598 29.700 -0.045 0.000 0.908 35 E HN 0.412 nan 8.360 nan 0.000 0.500 36 M N -1.133 118.428 119.600 -0.066 0.000 2.682 36 M HA 0.366 4.845 4.480 -0.002 0.000 0.272 36 M C -1.099 175.157 176.300 -0.073 0.000 1.232 36 M CA -0.894 54.367 55.300 -0.066 0.000 0.849 36 M CB 1.801 34.355 32.600 -0.077 0.000 1.695 36 M HN -0.016 nan 8.290 nan 0.000 0.481 37 S N 2.039 117.705 115.700 -0.056 0.000 2.474 37 S HA 0.666 5.135 4.470 -0.002 0.000 0.276 37 S C -0.683 173.866 174.600 -0.085 0.000 1.227 37 S CA -0.572 57.604 58.200 -0.039 0.000 1.050 37 S CB 0.068 63.261 63.200 -0.012 0.000 0.939 37 S HN 0.506 nan 8.310 nan 0.000 0.490 38 L N 4.977 126.130 121.223 -0.117 0.000 2.410 38 L HA 0.483 4.821 4.340 -0.002 0.000 0.270 38 L C -2.170 174.669 176.870 -0.053 0.000 0.983 38 L CA -2.076 52.632 54.840 -0.221 0.000 0.822 38 L CB 2.369 44.045 42.059 -0.638 0.000 1.285 38 L HN 0.432 nan 8.230 nan 0.000 0.409 39 P HA 0.447 nan 4.420 nan 0.000 0.274 39 P C 0.013 177.438 177.300 0.209 0.000 1.237 39 P CA 0.237 63.399 63.100 0.103 0.000 0.793 39 P CB 1.155 32.890 31.700 0.059 0.000 0.977 40 G N 0.828 109.774 108.800 0.244 0.000 2.631 40 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.504 40 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.504 40 G C -0.893 174.195 174.900 0.314 0.000 1.306 40 G CA -0.936 44.312 45.100 0.247 0.000 0.897 40 G HN 0.696 nan 8.290 nan 0.000 0.520 41 R N -0.061 120.535 120.500 0.160 0.000 2.539 41 R HA 0.589 4.928 4.340 -0.002 0.000 0.275 41 R C 0.401 176.676 176.300 -0.043 0.000 1.077 41 R CA 0.382 56.473 56.100 -0.015 0.000 1.097 41 R CB 0.776 31.036 30.300 -0.067 0.000 1.018 41 R HN 0.763 nan 8.270 nan 0.000 0.483 42 W N 0.793 121.904 121.300 -0.314 0.000 3.042 42 W HA 0.504 5.162 4.660 -0.002 0.000 0.342 42 W C -1.515 174.844 176.519 -0.267 0.000 1.240 42 W CA -1.116 55.925 57.345 -0.507 0.000 1.166 42 W CB 0.885 29.674 29.460 -1.118 0.000 1.469 42 W HN 0.524 nan 8.180 nan 0.000 0.579 43 K N 1.022 121.511 120.400 0.149 0.000 2.477 43 K HA 0.604 4.923 4.320 -0.002 0.000 0.255 43 K C -2.937 173.860 176.600 0.328 0.000 0.952 43 K CA -1.864 54.480 56.287 0.095 0.000 0.826 43 K CB 2.658 35.150 32.500 -0.013 0.000 1.331 43 K HN -0.020 nan 8.250 nan 0.000 0.437 44 P HA 0.137 nan 4.420 nan 0.000 0.275 44 P C -1.288 176.093 177.300 0.136 0.000 1.228 44 P CA -0.172 63.078 63.100 0.251 0.000 0.786 44 P CB 0.942 32.769 31.700 0.211 0.000 0.927 45 K N 2.040 122.506 120.400 0.110 0.000 2.532 45 K HA 0.512 4.831 4.320 -0.002 0.000 0.265 45 K C -1.002 175.656 176.600 0.097 0.000 0.948 45 K CA -0.794 55.547 56.287 0.091 0.000 0.842 45 K CB 1.494 34.045 32.500 0.084 0.000 1.392 45 K HN 0.293 nan 8.250 nan 0.000 0.436 46 M N 4.461 124.135 119.600 0.124 0.000 2.404 46 M HA 0.483 4.962 4.480 -0.002 0.000 0.338 46 M C -0.110 176.328 176.300 0.231 0.000 1.150 46 M CA -0.753 54.667 55.300 0.201 0.000 1.016 46 M CB 0.738 33.484 32.600 0.244 0.000 1.672 46 M HN 0.573 nan 8.290 nan 0.000 0.448 47 I N -0.860 119.819 120.570 0.182 0.000 2.686 47 I HA 0.957 5.125 4.170 -0.002 0.000 0.295 47 I C -0.214 175.693 176.117 -0.349 0.000 1.114 47 I CA -0.885 60.407 61.300 -0.013 0.000 1.038 47 I CB 2.375 40.351 38.000 -0.041 0.000 1.238 47 I HN 0.648 nan 8.210 nan 0.000 0.420 48 G N 2.234 110.528 108.800 -0.843 0.000 2.452 48 G HA2 0.762 4.720 3.960 -0.002 0.000 0.324 48 G HA3 0.762 4.720 3.960 -0.002 0.000 0.324 48 G C -0.631 173.894 174.900 -0.625 0.000 1.214 48 G CA -0.572 43.658 45.100 -1.450 0.000 0.947 48 G HN 1.073 nan 8.290 nan 0.000 0.478 49 G N -0.232 108.313 108.800 -0.424 0.000 3.166 49 G HA2 0.427 4.385 3.960 -0.002 0.000 0.267 49 G HA3 0.427 4.385 3.960 -0.002 0.000 0.267 49 G C 0.749 175.564 174.900 -0.142 0.000 1.256 49 G CA -0.638 44.328 45.100 -0.224 0.000 0.859 49 G HN 0.495 nan 8.290 nan 0.000 0.590 50 I N 0.690 121.209 120.570 -0.085 0.000 2.394 50 I HA -0.018 4.151 4.170 -0.002 0.000 0.251 50 I C 2.421 178.521 176.117 -0.028 0.000 1.136 50 I CA 1.470 62.741 61.300 -0.048 0.000 1.425 50 I CB 0.167 38.145 38.000 -0.037 0.000 1.079 50 I HN 0.483 nan 8.210 nan 0.000 0.425 51 G N -0.070 108.713 108.800 -0.030 0.000 3.284 51 G HA2 0.477 4.435 3.960 -0.002 0.000 0.236 51 G HA3 0.477 4.435 3.960 -0.002 0.000 0.236 51 G C 0.512 175.426 174.900 0.023 0.000 1.158 51 G CA 0.486 45.585 45.100 -0.002 0.000 0.774 51 G HN 0.573 nan 8.290 nan 0.000 0.545 52 G N -0.757 108.060 108.800 0.028 0.000 2.298 52 G HA2 0.144 4.103 3.960 -0.002 0.000 0.309 52 G HA3 0.144 4.103 3.960 -0.002 0.000 0.309 52 G C -1.204 173.750 174.900 0.090 0.000 1.279 52 G CA -1.131 44.045 45.100 0.127 0.000 1.042 52 G HN 0.149 nan 8.290 nan 0.000 0.480 53 F N 0.693 120.643 119.950 -0.000 0.000 2.458 53 F HA 0.807 5.332 4.527 -0.003 0.000 0.330 53 F C 1.019 176.819 175.800 0.000 0.000 1.082 53 F CA -0.594 57.406 58.000 0.001 0.000 0.995 53 F CB 1.792 40.794 39.000 0.003 0.000 1.170 53 F HN 0.624 nan 8.300 nan 0.000 0.478 54 I N -0.534 120.126 120.570 0.150 0.000 2.785 54 I HA 0.576 4.745 4.170 -0.002 0.000 0.302 54 I C -1.023 175.153 176.117 0.098 0.000 1.069 54 I CA -1.105 60.250 61.300 0.092 0.000 1.045 54 I CB 2.166 40.186 38.000 0.032 0.000 1.236 54 I HN 0.438 nan 8.210 nan 0.000 0.429 55 K N 4.401 124.842 120.400 0.069 0.000 2.227 55 K HA 0.639 4.957 4.320 -0.002 0.000 0.280 55 K C -0.708 175.903 176.600 0.018 0.000 1.041 55 K CA -0.592 55.729 56.287 0.056 0.000 0.905 55 K CB 1.427 33.956 32.500 0.049 0.000 1.068 55 K HN 0.669 nan 8.250 nan 0.000 0.470 56 V N 0.779 120.702 119.914 0.016 0.000 3.155 56 V HA 0.618 4.737 4.120 -0.002 0.000 0.313 56 V C -0.875 175.180 176.094 -0.064 0.000 1.162 56 V CA -1.272 61.012 62.300 -0.027 0.000 1.048 56 V CB 1.777 33.600 31.823 0.001 0.000 1.092 56 V HN 0.731 nan 8.190 nan 0.000 0.447 57 R N 1.494 121.894 120.500 -0.168 0.000 2.229 57 R HA 0.450 4.789 4.340 -0.002 0.000 0.328 57 R C -0.569 175.704 176.300 -0.045 0.000 1.009 57 R CA -0.362 55.567 56.100 -0.285 0.000 0.864 57 R CB 1.502 31.256 30.300 -0.908 0.000 1.085 57 R HN 0.876 nan 8.270 nan 0.000 0.453 58 Q N 3.610 123.438 119.800 0.047 0.000 2.331 58 Q HA 0.178 4.517 4.340 -0.002 0.000 0.257 58 Q C -1.425 174.608 176.000 0.055 0.000 0.957 58 Q CA -0.464 55.394 55.803 0.091 0.000 0.923 58 Q CB 0.660 29.453 28.738 0.092 0.000 1.212 58 Q HN 0.497 nan 8.270 nan 0.000 0.443 59 Y N 2.582 122.954 120.300 0.121 0.000 2.331 59 Y HA 0.284 4.833 4.550 -0.003 0.000 0.338 59 Y C -0.231 175.718 175.900 0.082 0.000 0.976 59 Y CA -0.844 57.332 58.100 0.127 0.000 1.137 59 Y CB 1.287 39.806 38.460 0.099 0.000 1.172 59 Y HN 0.592 nan 8.280 nan 0.000 0.478 60 D N 1.965 122.483 120.400 0.197 0.000 2.253 60 D HA 0.135 4.774 4.640 -0.002 0.000 0.249 60 D C -0.074 176.298 176.300 0.120 0.000 1.049 60 D CA -0.312 53.765 54.000 0.129 0.000 0.929 60 D CB 1.151 42.001 40.800 0.083 0.000 1.176 60 D HN 0.597 nan 8.370 nan 0.000 0.437 61 Q N 0.194 120.046 119.800 0.085 0.000 2.463 61 Q HA -0.171 4.168 4.340 -0.002 0.000 0.299 61 Q C -0.979 175.062 176.000 0.067 0.000 1.353 61 Q CA 0.194 56.036 55.803 0.066 0.000 0.828 61 Q CB -0.580 28.193 28.738 0.057 0.000 1.157 61 Q HN 0.348 nan 8.270 nan 0.000 0.436 62 I N 1.587 122.197 120.570 0.066 0.000 2.365 62 I HA 0.275 4.443 4.170 -0.002 0.000 0.291 62 I C 1.005 177.136 176.117 0.024 0.000 1.004 62 I CA -0.457 60.869 61.300 0.043 0.000 1.311 62 I CB 1.047 39.065 38.000 0.029 0.000 1.401 62 I HN 0.235 nan 8.210 nan 0.000 0.491 63 I N 7.072 127.651 120.570 0.014 0.000 2.556 63 I HA 0.229 4.397 4.170 -0.002 0.000 0.284 63 I C 0.110 176.229 176.117 0.002 0.000 1.114 63 I CA 0.311 61.617 61.300 0.011 0.000 1.418 63 I CB 0.734 38.739 38.000 0.009 0.000 1.394 63 I HN 0.447 nan 8.210 nan 0.000 0.552 64 I N 6.060 126.635 120.570 0.008 0.000 2.722 64 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 64 I C -1.152 174.976 176.117 0.018 0.000 1.267 64 I CA -0.377 60.926 61.300 0.006 0.000 1.036 64 I CB 2.195 40.196 38.000 0.002 0.000 1.281 64 I HN 0.613 nan 8.210 nan 0.000 0.423 65 E N 6.772 126.983 120.200 0.018 0.000 2.187 65 E HA 0.590 4.939 4.350 -0.002 0.000 0.268 65 E C -1.688 174.936 176.600 0.040 0.000 0.896 65 E CA -0.760 55.659 56.400 0.033 0.000 0.766 65 E CB 1.722 31.435 29.700 0.021 0.000 1.142 65 E HN 0.491 nan 8.360 nan 0.000 0.408 66 I N 3.659 124.270 120.570 0.069 0.000 2.420 66 I HA 0.334 4.502 4.170 -0.002 0.000 0.282 66 I C 0.132 176.318 176.117 0.114 0.000 1.019 66 I CA -0.325 61.012 61.300 0.062 0.000 1.130 66 I CB 1.686 39.706 38.000 0.032 0.000 1.262 66 I HN 0.707 nan 8.210 nan 0.000 0.454 67 A N 4.853 127.728 122.820 0.091 0.000 2.640 67 A HA 0.043 4.362 4.320 -0.002 0.000 0.300 67 A C 1.634 179.340 177.584 0.203 0.000 1.499 67 A CA 1.082 53.193 52.037 0.123 0.000 0.759 67 A CB -1.815 17.247 19.000 0.102 0.000 1.048 67 A HN 2.132 nan 8.150 nan 0.000 0.450 68 G N -2.112 106.752 108.800 0.107 0.000 2.184 68 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.264 68 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.264 68 G C -0.083 174.768 174.900 -0.081 0.000 0.975 68 G CA 1.025 46.130 45.100 0.009 0.000 0.642 68 G HN 1.731 nan 8.290 nan 0.000 0.536 69 H N 0.687 119.758 119.070 0.002 0.000 2.556 69 H HA 0.575 5.130 4.556 -0.002 0.000 0.310 69 H C 0.357 175.686 175.328 0.002 0.000 1.057 69 H CA -0.271 55.779 56.048 0.003 0.000 1.264 69 H CB 0.987 30.752 29.762 0.004 0.000 1.404 69 H HN 0.230 nan 8.280 nan 0.000 0.462 70 K N 2.184 122.620 120.400 0.061 0.000 2.205 70 K HA 0.696 5.015 4.320 -0.002 0.000 0.279 70 K C -0.497 176.134 176.600 0.051 0.000 1.027 70 K CA -0.442 55.869 56.287 0.041 0.000 0.932 70 K CB 1.248 33.755 32.500 0.012 0.000 1.032 70 K HN 0.674 nan 8.250 nan 0.000 0.466 71 A N 3.076 125.921 122.820 0.041 0.000 2.593 71 A HA 0.771 5.090 4.320 -0.002 0.000 0.290 71 A C -1.365 176.236 177.584 0.028 0.000 1.126 71 A CA -0.835 51.224 52.037 0.037 0.000 0.695 71 A CB 1.118 20.142 19.000 0.039 0.000 1.290 71 A HN 0.648 nan 8.150 nan 0.000 0.414 72 I N 0.816 121.402 120.570 0.028 0.000 2.529 72 I HA 0.556 4.725 4.170 -0.002 0.000 0.284 72 I C -0.253 175.883 176.117 0.032 0.000 1.088 72 I CA -0.104 61.212 61.300 0.028 0.000 1.062 72 I CB 1.652 39.668 38.000 0.027 0.000 1.218 72 I HN 0.583 nan 8.210 nan 0.000 0.442 73 S N 2.859 118.580 115.700 0.036 0.000 2.727 73 S HA 0.509 4.977 4.470 -0.002 0.000 0.278 73 S C -0.724 173.908 174.600 0.054 0.000 1.186 73 S CA -0.368 57.856 58.200 0.039 0.000 0.836 73 S CB 2.060 65.279 63.200 0.032 0.000 1.186 73 S HN 0.496 nan 8.310 nan 0.000 0.499 74 T N 1.859 116.447 114.554 0.057 0.000 2.870 74 T HA 0.468 4.817 4.350 -0.002 0.000 0.300 74 T C -0.679 174.066 174.700 0.075 0.000 0.989 74 T CA -0.015 62.131 62.100 0.077 0.000 1.139 74 T CB 0.424 69.332 68.868 0.067 0.000 0.920 74 T HN 0.404 nan 8.240 nan 0.000 0.537 75 V N 5.560 125.537 119.914 0.105 0.000 2.487 75 V HA 0.412 4.531 4.120 -0.002 0.000 0.298 75 V C -0.095 176.082 176.094 0.139 0.000 1.028 75 V CA -0.897 61.453 62.300 0.083 0.000 0.860 75 V CB 1.614 33.458 31.823 0.035 0.000 0.991 75 V HN 0.712 nan 8.190 nan 0.000 0.427 76 L N 5.119 126.396 121.223 0.091 0.000 2.312 76 L HA 0.677 5.015 4.340 -0.002 0.000 0.281 76 L C -0.547 176.359 176.870 0.060 0.000 1.070 76 L CA -0.725 54.170 54.840 0.093 0.000 0.805 76 L CB 1.599 43.688 42.059 0.050 0.000 1.174 76 L HN 0.315 nan 8.230 nan 0.000 0.434 77 V N 1.857 121.811 119.914 0.067 0.000 2.487 77 V HA 0.929 5.048 4.120 -0.002 0.000 0.298 77 V C 0.348 176.416 176.094 -0.043 0.000 1.028 77 V CA -0.206 62.094 62.300 0.001 0.000 0.860 77 V CB 1.335 33.159 31.823 0.002 0.000 0.991 77 V HN 1.022 nan 8.190 nan 0.000 0.427 78 G N 5.055 113.829 108.800 -0.044 0.000 2.428 78 G HA2 0.465 4.424 3.960 -0.002 0.000 0.304 78 G HA3 0.465 4.424 3.960 -0.002 0.000 0.304 78 G C -3.187 171.692 174.900 -0.035 0.000 1.303 78 G CA -0.559 44.513 45.100 -0.048 0.000 0.825 78 G HN 0.387 nan 8.290 nan 0.000 0.484 79 P HA 0.214 nan 4.420 nan 0.000 0.226 79 P C 0.041 177.331 177.300 -0.018 0.000 1.783 79 P CA 0.312 63.399 63.100 -0.021 0.000 0.980 79 P CB 0.072 31.763 31.700 -0.014 0.000 1.967 80 T N 1.628 116.169 114.554 -0.022 0.000 2.907 80 T HA 0.399 4.747 4.350 -0.002 0.000 0.284 80 T C -1.680 173.008 174.700 -0.020 0.000 1.004 80 T CA -2.346 59.741 62.100 -0.022 0.000 1.063 80 T CB 1.079 69.933 68.868 -0.024 0.000 0.992 80 T HN -0.026 nan 8.240 nan 0.000 0.483 81 P HA 0.193 nan 4.420 nan 0.000 0.240 81 P C -0.036 177.254 177.300 -0.016 0.000 1.190 81 P CA 0.219 63.310 63.100 -0.016 0.000 0.781 81 P CB 0.228 31.919 31.700 -0.015 0.000 0.931 82 V N -0.440 119.463 119.914 -0.018 0.000 3.012 82 V HA 0.414 4.533 4.120 -0.002 0.000 0.307 82 V C -1.540 174.543 176.094 -0.019 0.000 1.166 82 V CA -1.120 61.169 62.300 -0.017 0.000 0.974 82 V CB 2.172 33.986 31.823 -0.016 0.000 1.040 82 V HN -0.225 nan 8.190 nan 0.000 0.428 83 N N 5.177 123.866 118.700 -0.018 0.000 2.475 83 N HA 0.436 5.175 4.740 -0.002 0.000 0.267 83 N C -0.709 174.790 175.510 -0.017 0.000 1.169 83 N CA 0.356 53.394 53.050 -0.019 0.000 0.947 83 N CB 0.983 39.458 38.487 -0.019 0.000 1.061 83 N HN 0.648 nan 8.380 nan 0.000 0.466 84 I N 3.179 123.738 120.570 -0.018 0.000 2.418 84 I HA 0.270 4.439 4.170 -0.002 0.000 0.287 84 I C -0.362 175.746 176.117 -0.015 0.000 1.008 84 I CA -0.726 60.563 61.300 -0.018 0.000 1.104 84 I CB 1.600 39.587 38.000 -0.022 0.000 1.264 84 I HN 0.158 nan 8.210 nan 0.000 0.438 85 I N 5.769 126.331 120.570 -0.014 0.000 2.291 85 I HA 0.368 4.537 4.170 -0.002 0.000 0.290 85 I C 0.871 176.980 176.117 -0.014 0.000 1.050 85 I CA 0.027 61.320 61.300 -0.012 0.000 1.245 85 I CB 0.444 38.437 38.000 -0.012 0.000 1.405 85 I HN 0.604 nan 8.210 nan 0.000 0.478 86 G N 5.713 114.507 108.800 -0.011 0.000 2.568 86 G HA2 0.388 4.347 3.960 -0.002 0.000 0.293 86 G HA3 0.388 4.347 3.960 -0.002 0.000 0.293 86 G C 0.849 175.744 174.900 -0.008 0.000 1.347 86 G CA -0.511 44.582 45.100 -0.011 0.000 1.039 86 G HN 0.541 nan 8.290 nan 0.000 0.523 87 R N 0.094 120.590 120.500 -0.007 0.000 2.148 87 R HA -0.109 4.230 4.340 -0.002 0.000 0.227 87 R C 2.411 178.712 176.300 0.000 0.000 1.103 87 R CA 1.296 57.394 56.100 -0.004 0.000 0.983 87 R CB -0.129 30.170 30.300 -0.002 0.000 0.874 87 R HN 0.690 nan 8.270 nan 0.000 0.451 88 N N 1.175 119.877 118.700 0.004 0.000 2.205 88 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 88 N C 1.584 177.099 175.510 0.009 0.000 1.015 88 N CA 1.434 54.490 53.050 0.010 0.000 0.862 88 N CB -0.294 38.203 38.487 0.016 0.000 0.986 88 N HN 0.282 nan 8.380 nan 0.000 0.429 89 L N -0.071 121.155 121.223 0.006 0.000 2.298 89 L HA 0.189 4.528 4.340 -0.002 0.000 0.209 89 L C 2.478 179.345 176.870 -0.005 0.000 1.084 89 L CA 0.061 54.903 54.840 0.005 0.000 0.816 89 L CB -0.130 41.931 42.059 0.005 0.000 0.967 89 L HN 0.018 nan 8.230 nan 0.000 0.460 90 L N -0.180 121.036 121.223 -0.012 0.000 2.046 90 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 90 L C 2.837 179.695 176.870 -0.020 0.000 1.077 90 L CA 1.943 56.769 54.840 -0.024 0.000 0.747 90 L CB -1.021 41.026 42.059 -0.021 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.432 91 T N -3.286 111.264 114.554 -0.007 0.000 2.746 91 T HA -0.251 4.097 4.350 -0.002 0.000 0.267 91 T C 1.784 176.486 174.700 0.003 0.000 1.039 91 T CA 1.064 63.163 62.100 -0.002 0.000 1.142 91 T CB -0.333 68.537 68.868 0.003 0.000 0.866 91 T HN 0.347 nan 8.240 nan 0.000 0.444 92 Q N 0.844 120.648 119.800 0.008 0.000 2.291 92 Q HA 0.062 4.401 4.340 -0.002 0.000 0.205 92 Q C 2.293 178.308 176.000 0.026 0.000 0.970 92 Q CA 1.334 57.148 55.803 0.018 0.000 0.876 92 Q CB -0.364 28.387 28.738 0.023 0.000 0.935 92 Q HN 0.874 nan 8.270 nan 0.000 0.455 93 I N -4.747 115.826 120.570 0.006 0.000 3.883 93 I HA 0.366 4.534 4.170 -0.002 0.000 0.326 93 I C 0.857 176.955 176.117 -0.031 0.000 1.283 93 I CA 0.524 61.823 61.300 -0.001 0.000 1.161 93 I CB 0.261 38.202 38.000 -0.099 0.000 1.012 93 I HN 0.107 nan 8.210 nan 0.000 0.421 94 G N 1.749 110.540 108.800 -0.015 0.000 2.137 94 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.237 94 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.237 94 G C 0.334 175.215 174.900 -0.032 0.000 1.002 94 G CA -0.026 45.068 45.100 -0.010 0.000 0.702 94 G HN 0.918 nan 8.290 nan 0.000 0.515 95 A N 0.273 123.064 122.820 -0.049 0.000 2.401 95 A HA 0.808 5.127 4.320 -0.002 0.000 0.259 95 A C 0.771 178.344 177.584 -0.020 0.000 1.103 95 A CA 1.098 53.108 52.037 -0.046 0.000 0.789 95 A CB 0.492 19.459 19.000 -0.056 0.000 1.035 95 A HN 1.856 nan 8.150 nan 0.000 0.491 96 T N 0.236 114.783 114.554 -0.011 0.000 2.906 96 T HA 0.642 4.990 4.350 -0.002 0.000 0.295 96 T C -0.547 174.164 174.700 0.018 0.000 1.061 96 T CA -0.697 61.404 62.100 0.002 0.000 1.000 96 T CB 0.885 69.752 68.868 -0.001 0.000 1.103 96 T HN 0.432 nan 8.240 nan 0.000 0.486 97 L N 2.632 123.878 121.223 0.039 0.000 2.292 97 L HA 0.518 4.856 4.340 -0.002 0.000 0.284 97 L C 0.072 177.001 176.870 0.099 0.000 1.065 97 L CA -0.718 54.173 54.840 0.085 0.000 0.806 97 L CB 0.753 42.887 42.059 0.125 0.000 1.175 97 L HN 0.690 nan 8.230 nan 0.000 0.431 98 N N 4.171 122.952 118.700 0.134 0.000 2.249 98 N HA 0.660 5.398 4.740 -0.002 0.000 0.296 98 N C -1.184 174.461 175.510 0.225 0.000 1.051 98 N CA -0.323 52.771 53.050 0.074 0.000 0.815 98 N CB 2.817 41.320 38.487 0.026 0.000 1.487 98 N HN 0.370 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574