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 3abl_1_S DATA FIRST_RESID 4 DATA SEQUENCE GGVPTDEEQA TGLEREVMLA ARKGQDPYNI LAPKATSGTK EDPNLVPSIT DATA SEQUENCE NKRIVGCICE EDNSTVIWFW LHKGEAQRCP SCGTHYKLVP HQL 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 G N -2.111 106.689 108.800 -0.000 0.000 2.179 5 G HA2 0.031 3.991 3.960 -0.000 0.000 0.220 5 G HA3 0.031 3.991 3.960 -0.000 0.000 0.220 5 G C 0.098 174.998 174.900 -0.001 0.000 0.990 5 G CA 0.559 45.659 45.100 -0.001 0.000 0.646 5 G HN 1.587 nan 8.290 nan 0.000 0.517 6 V N 3.316 123.230 119.914 -0.001 0.000 2.370 6 V HA 0.517 4.637 4.120 -0.000 0.000 0.279 6 V C -1.078 175.015 176.094 -0.001 0.000 1.029 6 V CA -1.455 60.844 62.300 -0.001 0.000 0.870 6 V CB 1.349 33.171 31.823 -0.001 0.000 0.984 6 V HN 0.278 nan 8.190 nan 0.000 0.451 7 P HA 0.200 nan 4.420 nan 0.000 0.269 7 P C 0.001 177.300 177.300 -0.001 0.000 1.215 7 P CA -0.042 63.058 63.100 -0.001 0.000 0.780 7 P CB 0.378 32.077 31.700 -0.002 0.000 0.898 8 T N -2.141 112.413 114.554 -0.001 0.000 2.902 8 T HA 0.172 4.522 4.350 -0.000 0.000 0.280 8 T C 0.893 175.593 174.700 -0.001 0.000 0.992 8 T CA -0.586 61.514 62.100 -0.001 0.000 1.015 8 T CB 0.800 69.668 68.868 0.000 0.000 1.044 8 T HN 0.189 nan 8.240 nan 0.000 0.520 9 D N 0.223 120.622 120.400 -0.001 0.000 2.123 9 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 9 D C 1.884 178.184 176.300 -0.001 0.000 0.992 9 D CA 1.472 55.471 54.000 -0.002 0.000 0.833 9 D CB -0.261 40.538 40.800 -0.002 0.000 0.954 9 D HN 0.814 nan 8.370 nan 0.000 0.455 10 E N 1.298 121.498 120.200 0.001 0.000 2.070 10 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 10 E C 1.794 178.396 176.600 0.002 0.000 1.004 10 E CA 1.495 57.897 56.400 0.003 0.000 0.805 10 E CB -0.171 29.531 29.700 0.004 0.000 0.744 10 E HN 0.346 nan 8.360 nan 0.000 0.451 11 E N -0.615 119.586 120.200 0.001 0.000 2.072 11 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 11 E C 1.954 178.554 176.600 -0.000 0.000 0.985 11 E CA 1.414 57.814 56.400 0.001 0.000 0.801 11 E CB -0.007 29.693 29.700 0.000 0.000 0.750 11 E HN 0.315 nan 8.360 nan 0.000 0.452 12 Q N -0.671 119.128 119.800 -0.001 0.000 2.210 12 Q HA 0.255 4.595 4.340 -0.000 0.000 0.252 12 Q C -0.175 175.822 176.000 -0.005 0.000 0.811 12 Q CA 0.010 55.812 55.803 -0.003 0.000 0.953 12 Q CB 0.771 29.508 28.738 -0.003 0.000 1.136 12 Q HN 0.141 nan 8.270 nan 0.000 0.491 13 A N 0.685 123.502 122.820 -0.005 0.000 2.561 13 A HA 0.300 4.620 4.320 -0.000 0.000 0.234 13 A C 0.187 177.766 177.584 -0.009 0.000 1.055 13 A CA 0.914 52.946 52.037 -0.009 0.000 0.756 13 A CB 0.483 19.478 19.000 -0.008 0.000 0.986 13 A HN 0.274 nan 8.150 nan 0.000 0.505 14 T N 0.183 114.729 114.554 -0.014 0.000 2.696 14 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 14 T C 0.938 175.624 174.700 -0.023 0.000 1.095 14 T CA 1.072 63.164 62.100 -0.014 0.000 1.026 14 T CB 0.620 69.481 68.868 -0.011 0.000 1.390 14 T HN 2.509 nan 8.240 nan 0.000 0.513 15 G N 1.144 109.931 108.800 -0.022 0.000 2.632 15 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.322 15 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.322 15 G C 0.957 175.822 174.900 -0.059 0.000 1.326 15 G CA 0.905 45.985 45.100 -0.034 0.000 0.986 15 G HN 1.012 nan 8.290 nan 0.000 0.541 16 L N 0.923 122.084 121.223 -0.103 0.000 2.093 16 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 16 L C 2.684 179.456 176.870 -0.164 0.000 1.085 16 L CA 2.881 57.605 54.840 -0.193 0.000 0.755 16 L CB -0.806 41.090 42.059 -0.273 0.000 0.904 16 L HN 0.820 nan 8.230 nan 0.000 0.435 17 E N -0.373 119.764 120.200 -0.106 0.000 2.065 17 E HA -0.351 3.999 4.350 -0.000 0.000 0.201 17 E C 2.439 179.011 176.600 -0.046 0.000 1.016 17 E CA 1.837 58.194 56.400 -0.071 0.000 0.818 17 E CB -0.245 29.427 29.700 -0.047 0.000 0.749 17 E HN 0.458 nan 8.360 nan 0.000 0.453 18 R N 0.304 120.784 120.500 -0.033 0.000 2.083 18 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 18 R C 2.256 178.561 176.300 0.009 0.000 1.137 18 R CA 2.022 58.117 56.100 -0.009 0.000 0.951 18 R CB -0.108 30.190 30.300 -0.004 0.000 0.851 18 R HN 0.307 nan 8.270 nan 0.000 0.434 19 E N -0.466 119.740 120.200 0.010 0.000 2.085 19 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 19 E C 2.017 178.678 176.600 0.101 0.000 0.994 19 E CA 1.570 58.013 56.400 0.072 0.000 0.801 19 E CB -0.012 29.761 29.700 0.121 0.000 0.743 19 E HN 0.183 nan 8.360 nan 0.000 0.453 20 V N 1.520 121.462 119.914 0.047 0.000 2.358 20 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 20 V C 2.366 178.499 176.094 0.066 0.000 1.047 20 V CA 1.748 64.101 62.300 0.089 0.000 1.035 20 V CB -0.329 31.497 31.823 0.005 0.000 0.658 20 V HN 0.341 nan 8.190 nan 0.000 0.452 21 M N -0.867 118.752 119.600 0.032 0.000 2.117 21 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 21 M C 2.056 178.374 176.300 0.031 0.000 1.065 21 M CA 1.987 57.302 55.300 0.025 0.000 1.114 21 M CB -0.112 32.495 32.600 0.011 0.000 1.361 21 M HN 0.261 nan 8.290 nan 0.000 0.408 22 L N 0.039 121.285 121.223 0.037 0.000 2.023 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 22 L C 2.844 179.738 176.870 0.040 0.000 1.073 22 L CA 1.088 55.949 54.840 0.035 0.000 0.745 22 L CB -1.103 40.977 42.059 0.036 0.000 0.900 22 L HN 0.396 nan 8.230 nan 0.000 0.435 23 A N 0.384 123.239 122.820 0.058 0.000 1.927 23 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 23 A C 2.484 180.093 177.584 0.041 0.000 1.185 23 A CA 2.247 54.316 52.037 0.053 0.000 0.639 23 A CB -0.860 18.188 19.000 0.080 0.000 0.820 23 A HN 0.453 nan 8.150 nan 0.000 0.451 24 A N -0.627 122.220 122.820 0.044 0.000 1.972 24 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 24 A C 2.202 179.800 177.584 0.023 0.000 1.169 24 A CA 1.738 53.795 52.037 0.033 0.000 0.635 24 A CB -0.474 18.546 19.000 0.033 0.000 0.810 24 A HN 0.632 nan 8.150 nan 0.000 0.446 25 R N 0.282 120.796 120.500 0.023 0.000 2.075 25 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 25 R C 1.556 177.865 176.300 0.015 0.000 1.126 25 R CA 1.777 57.887 56.100 0.017 0.000 0.963 25 R CB -0.239 30.072 30.300 0.017 0.000 0.858 25 R HN 0.460 nan 8.270 nan 0.000 0.435 26 K N -0.536 119.874 120.400 0.017 0.000 2.555 26 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 26 K C 0.700 177.307 176.600 0.012 0.000 1.032 26 K CA 0.594 56.889 56.287 0.014 0.000 1.004 26 K CB 0.280 32.788 32.500 0.014 0.000 0.804 26 K HN 0.507 nan 8.250 nan 0.000 0.496 27 G N 2.034 110.842 108.800 0.013 0.000 2.198 27 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 27 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 27 G C -0.381 174.524 174.900 0.009 0.000 1.042 27 G CA 0.118 45.225 45.100 0.011 0.000 0.791 27 G HN 0.369 nan 8.290 nan 0.000 0.502 28 Q N -0.779 119.027 119.800 0.010 0.000 2.257 28 Q HA 0.566 4.906 4.340 -0.000 0.000 0.262 28 Q C -0.593 175.410 176.000 0.004 0.000 0.997 28 Q CA -0.686 55.118 55.803 0.001 0.000 0.873 28 Q CB 1.453 30.189 28.738 -0.004 0.000 1.312 28 Q HN 0.137 nan 8.270 nan 0.000 0.450 29 D N 1.265 121.657 120.400 -0.013 0.000 2.886 29 D HA 0.212 4.852 4.640 -0.000 0.000 0.355 29 D C -1.829 174.434 176.300 -0.062 0.000 1.274 29 D CA -1.787 52.209 54.000 -0.006 0.000 0.836 29 D CB 0.755 41.556 40.800 0.003 0.000 1.109 29 D HN 0.277 nan 8.370 nan 0.000 0.488 30 P HA -0.127 nan 4.420 nan 0.000 0.221 30 P C 0.457 177.435 177.300 -0.537 0.000 1.145 30 P CA 0.916 63.796 63.100 -0.367 0.000 0.795 30 P CB 0.043 31.445 31.700 -0.496 0.000 0.775 31 Y N -1.015 119.279 120.300 -0.009 0.000 2.636 31 Y HA 0.258 4.808 4.550 -0.000 0.000 0.260 31 Y C 0.659 176.552 175.900 -0.012 0.000 1.177 31 Y CA -0.536 57.557 58.100 -0.011 0.000 1.209 31 Y CB -0.252 38.203 38.460 -0.009 0.000 1.166 31 Y HN -0.125 nan 8.280 nan 0.000 0.531 32 N N 0.703 119.435 118.700 0.053 0.000 2.740 32 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 32 N C 0.707 176.246 175.510 0.049 0.000 1.062 32 N CA 0.896 53.966 53.050 0.034 0.000 0.704 32 N CB -1.270 37.229 38.487 0.020 0.000 0.968 32 N HN 0.481 nan 8.380 nan 0.000 0.547 33 I N -0.158 120.449 120.570 0.060 0.000 2.439 33 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 33 I C 1.210 177.345 176.117 0.030 0.000 1.139 33 I CA 1.058 62.387 61.300 0.048 0.000 1.438 33 I CB 0.115 38.148 38.000 0.055 0.000 1.085 33 I HN 0.123 nan 8.210 nan 0.000 0.427 34 L N 0.118 121.356 121.223 0.025 0.000 2.352 34 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 34 L C 0.196 177.074 176.870 0.014 0.000 1.034 34 L CA -0.917 53.933 54.840 0.017 0.000 0.806 34 L CB 0.947 43.016 42.059 0.015 0.000 1.244 34 L HN -0.088 nan 8.230 nan 0.000 0.447 35 A N 1.860 124.686 122.820 0.011 0.000 2.309 35 A HA 0.597 4.917 4.320 -0.000 0.000 0.290 35 A C -2.147 175.444 177.584 0.010 0.000 1.206 35 A CA -1.184 50.858 52.037 0.010 0.000 0.850 35 A CB -0.598 18.406 19.000 0.007 0.000 1.118 35 A HN 0.484 nan 8.150 nan 0.000 0.523 36 P HA 0.264 nan 4.420 nan 0.000 0.271 36 P C -0.543 176.767 177.300 0.017 0.000 1.216 36 P CA -0.284 62.826 63.100 0.016 0.000 0.771 36 P CB 0.536 32.251 31.700 0.025 0.000 0.864 37 K N 1.631 122.038 120.400 0.013 0.000 2.298 37 K HA 0.496 4.816 4.320 -0.000 0.000 0.280 37 K C 0.120 176.726 176.600 0.009 0.000 1.032 37 K CA -0.167 56.125 56.287 0.009 0.000 0.958 37 K CB 0.351 32.853 32.500 0.004 0.000 0.978 37 K HN 0.582 nan 8.250 nan 0.000 0.472 38 A N 2.559 125.382 122.820 0.006 0.000 2.407 38 A HA 0.295 4.615 4.320 -0.000 0.000 0.248 38 A C 0.531 178.103 177.584 -0.020 0.000 1.082 38 A CA -0.079 51.955 52.037 -0.004 0.000 0.785 38 A CB -0.150 18.846 19.000 -0.006 0.000 1.020 38 A HN 0.891 nan 8.150 nan 0.000 0.489 39 T N -0.796 113.735 114.554 -0.038 0.000 3.018 39 T HA 0.269 4.619 4.350 -0.000 0.000 0.338 39 T C 1.431 176.102 174.700 -0.047 0.000 1.208 39 T CA 0.379 62.455 62.100 -0.041 0.000 0.963 39 T CB -0.196 68.644 68.868 -0.048 0.000 1.697 39 T HN 1.132 nan 8.240 nan 0.000 0.560 40 S N -1.132 114.539 115.700 -0.047 0.000 2.522 40 S HA 0.286 4.756 4.470 -0.000 0.000 0.227 40 S C 1.908 176.477 174.600 -0.052 0.000 0.986 40 S CA 0.342 58.516 58.200 -0.043 0.000 0.929 40 S CB -1.050 62.127 63.200 -0.039 0.000 0.769 40 S HN 2.016 nan 8.310 nan 0.000 0.529 41 G N 1.799 110.553 108.800 -0.077 0.000 2.160 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 41 G C 0.195 175.091 174.900 -0.006 0.000 1.008 41 G CA 0.480 45.526 45.100 -0.090 0.000 0.724 41 G HN 1.070 nan 8.290 nan 0.000 0.514 42 T N -2.780 111.715 114.554 -0.097 0.000 2.847 42 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 42 T C 1.443 175.798 174.700 -0.576 0.000 0.984 42 T CA 0.349 62.309 62.100 -0.234 0.000 0.988 42 T CB 1.759 70.530 68.868 -0.162 0.000 1.040 42 T HN 0.287 nan 8.240 nan 0.000 0.528 43 K N 0.179 119.993 120.400 -0.976 0.000 2.113 43 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 43 K C 1.595 178.018 176.600 -0.295 0.000 1.047 43 K CA 1.855 57.671 56.287 -0.784 0.000 0.928 43 K CB -0.134 32.077 32.500 -0.481 0.000 0.716 43 K HN 0.682 nan 8.250 nan 0.000 0.446 44 E N 0.100 120.172 120.200 -0.214 0.000 2.318 44 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 44 E C -0.078 176.468 176.600 -0.091 0.000 0.998 44 E CA 0.742 57.073 56.400 -0.114 0.000 0.859 44 E CB 0.349 29.998 29.700 -0.085 0.000 0.812 44 E HN 0.245 nan 8.360 nan 0.000 0.492 45 D N 0.409 120.743 120.400 -0.110 0.000 2.739 45 D HA 0.125 4.765 4.640 -0.000 0.000 0.335 45 D C -2.690 173.561 176.300 -0.082 0.000 1.216 45 D CA -2.483 51.471 54.000 -0.076 0.000 0.808 45 D CB 0.516 41.276 40.800 -0.066 0.000 1.121 45 D HN -0.135 nan 8.370 nan 0.000 0.499 46 P HA 0.148 nan 4.420 nan 0.000 0.274 46 P C -0.191 177.073 177.300 -0.060 0.000 1.237 46 P CA -0.476 62.594 63.100 -0.050 0.000 0.793 46 P CB 0.793 32.502 31.700 0.016 0.000 0.977 47 N N 1.525 120.141 118.700 -0.140 0.000 2.468 47 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 47 N C -0.393 175.146 175.510 0.049 0.000 1.199 47 N CA 0.007 53.008 53.050 -0.082 0.000 0.928 47 N CB 0.078 38.437 38.487 -0.213 0.000 1.059 47 N HN 0.278 nan 8.380 nan 0.000 0.467 48 L N 3.292 124.549 121.223 0.057 0.000 2.257 48 L HA 0.286 4.626 4.340 -0.000 0.000 0.290 48 L C -0.058 176.866 176.870 0.089 0.000 1.044 48 L CA -0.542 54.343 54.840 0.074 0.000 0.810 48 L CB 1.040 43.125 42.059 0.043 0.000 1.193 48 L HN 0.188 nan 8.230 nan 0.000 0.425 49 V N 6.717 126.697 119.914 0.109 0.000 2.311 49 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 49 V C -2.030 174.095 176.094 0.051 0.000 1.022 49 V CA -1.649 60.704 62.300 0.088 0.000 0.830 49 V CB 1.394 33.283 31.823 0.109 0.000 1.012 49 V HN 0.598 nan 8.190 nan 0.000 0.452 50 P HA 0.325 nan 4.420 nan 0.000 0.272 50 P C -0.423 176.866 177.300 -0.019 0.000 1.223 50 P CA 0.028 63.128 63.100 0.001 0.000 0.784 50 P CB 0.958 32.645 31.700 -0.022 0.000 0.923 51 S N 0.623 116.301 115.700 -0.037 0.000 2.537 51 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 51 S C 0.481 174.950 174.600 -0.218 0.000 1.148 51 S CA -0.699 57.458 58.200 -0.071 0.000 0.868 51 S CB 0.373 63.574 63.200 0.001 0.000 1.115 51 S HN 0.303 nan 8.310 nan 0.000 0.461 52 I N 1.939 122.303 120.570 -0.342 0.000 3.428 52 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 52 I C 0.778 176.756 176.117 -0.232 0.000 1.287 52 I CA 0.337 61.166 61.300 -0.784 0.000 1.396 52 I CB -0.788 36.930 38.000 -0.470 0.000 1.062 52 I HN 0.560 nan 8.210 nan 0.000 0.471 53 T N -2.726 111.820 114.554 -0.014 0.000 2.598 53 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 53 T C 0.775 175.543 174.700 0.114 0.000 0.889 53 T CA -0.558 61.605 62.100 0.105 0.000 1.091 53 T CB 0.230 69.140 68.868 0.071 0.000 1.437 53 T HN -0.083 nan 8.240 nan 0.000 0.542 54 N N 1.542 120.297 118.700 0.091 0.000 2.396 54 N HA 0.047 4.787 4.740 -0.000 0.000 0.180 54 N C -0.003 175.557 175.510 0.083 0.000 1.028 54 N CA 0.730 53.832 53.050 0.086 0.000 0.893 54 N CB -0.204 38.316 38.487 0.054 0.000 0.967 54 N HN 0.656 nan 8.380 nan 0.000 0.440 55 K N -1.122 119.317 120.400 0.066 0.000 2.572 55 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 55 K C -1.254 175.486 176.600 0.232 0.000 0.932 55 K CA -0.883 55.432 56.287 0.045 0.000 0.838 55 K CB 2.250 34.624 32.500 -0.209 0.000 1.366 55 K HN -0.210 nan 8.250 nan 0.000 0.425 56 R N 2.848 123.479 120.500 0.219 0.000 2.673 56 R HA 0.447 4.787 4.340 -0.000 0.000 0.281 56 R C -0.873 175.354 176.300 -0.123 0.000 0.991 56 R CA -0.769 55.389 56.100 0.098 0.000 0.896 56 R CB 1.493 31.789 30.300 -0.007 0.000 1.201 56 R HN 0.750 nan 8.270 nan 0.000 0.457 57 I N 4.077 124.336 120.570 -0.517 0.000 2.533 57 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 57 I C -0.116 175.727 176.117 -0.457 0.000 1.109 57 I CA -0.159 60.719 61.300 -0.703 0.000 1.412 57 I CB 1.165 38.627 38.000 -0.896 0.000 1.396 57 I HN 0.255 nan 8.210 nan 0.000 0.543 58 V N 5.723 125.240 119.914 -0.661 0.000 2.483 58 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 58 V C 0.586 176.282 176.094 -0.663 0.000 1.035 58 V CA -0.484 61.354 62.300 -0.771 0.000 0.896 58 V CB 1.718 32.746 31.823 -1.325 0.000 0.986 58 V HN 0.903 nan 8.190 nan 0.000 0.447 59 G N 2.164 110.672 108.800 -0.487 0.000 2.372 59 G HA2 0.479 4.439 3.960 -0.000 0.000 0.323 59 G HA3 0.479 4.439 3.960 -0.000 0.000 0.323 59 G C -0.850 173.659 174.900 -0.650 0.000 1.152 59 G CA -0.331 44.230 45.100 -0.899 0.000 0.906 59 G HN 0.812 nan 8.290 nan 0.000 0.460 60 C N 4.156 123.145 119.300 -0.519 0.000 2.298 60 C HA 0.623 5.083 4.460 -0.000 0.000 0.323 60 C C 0.156 175.026 174.990 -0.201 0.000 1.284 60 C CA -0.887 58.012 59.018 -0.198 0.000 1.577 60 C CB -0.993 26.791 27.740 0.074 0.000 2.249 60 C HN 0.571 nan 8.230 nan 0.000 0.497 61 I N 7.412 127.897 120.570 -0.141 0.000 2.282 61 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 61 I C 1.148 177.239 176.117 -0.043 0.000 1.090 61 I CA -0.197 61.032 61.300 -0.119 0.000 1.231 61 I CB 0.712 38.648 38.000 -0.106 0.000 1.434 61 I HN 0.773 nan 8.210 nan 0.000 0.487 62 C N 3.657 122.938 119.300 -0.032 0.000 2.440 62 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 62 C C 1.091 176.080 174.990 -0.001 0.000 1.295 62 C CA 0.490 59.510 59.018 0.003 0.000 1.738 62 C CB -1.155 26.586 27.740 0.000 0.000 1.987 62 C HN 0.654 nan 8.230 nan 0.000 0.492 63 E N -0.461 119.731 120.200 -0.013 0.000 2.367 63 E HA 0.254 4.604 4.350 -0.000 0.000 0.273 63 E C -0.875 175.716 176.600 -0.015 0.000 0.903 63 E CA -0.541 55.853 56.400 -0.010 0.000 0.764 63 E CB 1.305 31.000 29.700 -0.009 0.000 1.252 63 E HN 0.260 nan 8.360 nan 0.000 0.446 64 E N 1.274 121.467 120.200 -0.011 0.000 2.452 64 E HA -0.118 4.232 4.350 -0.000 0.000 0.261 64 E C -0.649 175.943 176.600 -0.013 0.000 0.987 64 E CA 0.683 57.076 56.400 -0.012 0.000 0.926 64 E CB 0.223 29.918 29.700 -0.008 0.000 0.934 64 E HN 0.480 nan 8.360 nan 0.000 0.452 65 D N 1.264 121.655 120.400 -0.015 0.000 2.911 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 65 D C -0.625 175.666 176.300 -0.015 0.000 1.041 65 D CA 0.814 54.806 54.000 -0.013 0.000 1.013 65 D CB -1.256 39.539 40.800 -0.008 0.000 1.093 65 D HN 0.458 nan 8.370 nan 0.000 0.431 66 N N -0.022 118.666 118.700 -0.021 0.000 2.357 66 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 66 N C 1.239 176.733 175.510 -0.026 0.000 1.250 66 N CA 0.996 54.031 53.050 -0.025 0.000 0.862 66 N CB 0.738 39.203 38.487 -0.036 0.000 1.066 66 N HN 0.255 nan 8.380 nan 0.000 0.468 67 S N -0.479 115.211 115.700 -0.016 0.000 2.478 67 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 67 S C 0.596 175.188 174.600 -0.012 0.000 1.008 67 S CA 0.069 58.264 58.200 -0.009 0.000 0.928 67 S CB -0.061 63.140 63.200 0.002 0.000 0.781 67 S HN 0.457 nan 8.310 nan 0.000 0.518 68 T N 3.322 117.863 114.554 -0.021 0.000 2.779 68 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 68 T C -0.263 174.379 174.700 -0.098 0.000 0.938 68 T CA -0.332 61.752 62.100 -0.028 0.000 1.119 68 T CB 1.163 70.021 68.868 -0.017 0.000 0.891 68 T HN 0.089 nan 8.240 nan 0.000 0.526 69 V N 4.808 124.626 119.914 -0.160 0.000 2.532 69 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 69 V C 0.059 175.840 176.094 -0.521 0.000 1.041 69 V CA -1.057 60.979 62.300 -0.440 0.000 0.926 69 V CB 1.606 32.959 31.823 -0.783 0.000 0.992 69 V HN 0.701 nan 8.190 nan 0.000 0.457 70 I N 3.106 123.385 120.570 -0.486 0.000 2.312 70 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 70 I C -0.659 175.296 176.117 -0.271 0.000 1.008 70 I CA -0.538 60.623 61.300 -0.233 0.000 1.226 70 I CB 0.889 38.872 38.000 -0.028 0.000 1.371 70 I HN 0.678 nan 8.210 nan 0.000 0.468 71 W N 8.086 129.410 121.300 0.040 0.000 2.606 71 W HA 0.660 5.320 4.660 -0.000 0.000 0.332 71 W C -0.480 176.060 176.519 0.034 0.000 1.052 71 W CA -0.652 56.635 57.345 -0.097 0.000 1.223 71 W CB 1.629 31.000 29.460 -0.149 0.000 1.383 71 W HN 0.361 nan 8.180 nan 0.000 0.524 72 F N -0.584 119.399 119.950 0.055 0.000 2.708 72 F HA 0.466 4.993 4.527 -0.000 0.000 0.309 72 F C -1.355 174.409 175.800 -0.061 0.000 1.120 72 F CA -2.413 55.597 58.000 0.017 0.000 0.978 72 F CB 0.459 39.485 39.000 0.044 0.000 1.283 72 F HN 0.288 nan 8.300 nan 0.000 0.439 73 W N 4.028 125.401 121.300 0.122 0.000 2.368 73 W HA 0.497 5.157 4.660 -0.000 0.000 0.316 73 W C -0.367 176.155 176.519 0.005 0.000 1.375 73 W CA -0.388 56.919 57.345 -0.063 0.000 1.261 73 W CB 1.176 30.559 29.460 -0.128 0.000 1.298 73 W HN 0.565 nan 8.180 nan 0.000 0.539 74 L N 5.861 127.176 121.223 0.153 0.000 2.275 74 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 74 L C -0.155 176.751 176.870 0.060 0.000 1.046 74 L CA -0.286 54.674 54.840 0.200 0.000 0.805 74 L CB 0.057 42.208 42.059 0.153 0.000 1.193 74 L HN 0.351 nan 8.230 nan 0.000 0.426 75 H N 3.537 122.739 119.070 0.220 0.000 2.502 75 H HA 0.244 4.800 4.556 -0.000 0.000 0.338 75 H C -0.505 174.899 175.328 0.126 0.000 1.155 75 H CA -0.768 55.371 56.048 0.151 0.000 1.237 75 H CB 1.548 31.377 29.762 0.112 0.000 1.534 75 H HN 0.596 nan 8.280 nan 0.000 0.523 76 K N 1.136 121.665 120.400 0.216 0.000 2.485 76 K HA 0.186 4.506 4.320 -0.000 0.000 0.277 76 K C 0.471 177.154 176.600 0.139 0.000 0.990 76 K CA 0.915 57.293 56.287 0.152 0.000 0.994 76 K CB 0.140 32.713 32.500 0.123 0.000 0.906 76 K HN 0.932 nan 8.250 nan 0.000 0.488 77 G N 2.431 111.298 108.800 0.112 0.000 2.384 77 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.200 77 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.200 77 G C -1.008 173.951 174.900 0.098 0.000 1.205 77 G CA -0.523 44.631 45.100 0.091 0.000 1.116 77 G HN 0.697 nan 8.290 nan 0.000 0.547 78 E N 0.991 121.244 120.200 0.087 0.000 2.442 78 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 78 E C 1.191 177.866 176.600 0.124 0.000 1.004 78 E CA 0.308 56.762 56.400 0.090 0.000 0.928 78 E CB 0.672 30.417 29.700 0.074 0.000 0.937 78 E HN 1.071 nan 8.360 nan 0.000 0.446 79 A N 3.945 126.848 122.820 0.138 0.000 2.555 79 A HA -0.063 4.257 4.320 -0.000 0.000 0.233 79 A C 0.015 177.704 177.584 0.175 0.000 1.060 79 A CA 0.539 52.687 52.037 0.184 0.000 0.759 79 A CB 0.339 19.469 19.000 0.217 0.000 0.995 79 A HN 0.631 nan 8.150 nan 0.000 0.506 80 Q N -0.139 119.781 119.800 0.199 0.000 2.359 80 Q HA 0.607 4.947 4.340 -0.000 0.000 0.275 80 Q C -0.617 175.409 176.000 0.045 0.000 1.082 80 Q CA -0.609 55.264 55.803 0.117 0.000 0.849 80 Q CB 1.972 30.813 28.738 0.171 0.000 1.377 80 Q HN 0.770 nan 8.270 nan 0.000 0.452 81 R N -0.084 120.328 120.500 -0.146 0.000 2.637 81 R HA 0.447 4.787 4.340 -0.000 0.000 0.291 81 R C -0.843 175.252 176.300 -0.342 0.000 0.963 81 R CA -0.824 55.129 56.100 -0.245 0.000 0.901 81 R CB 1.533 31.601 30.300 -0.388 0.000 1.160 81 R HN 0.654 nan 8.270 nan 0.000 0.457 82 C N 4.377 123.569 119.300 -0.179 0.000 2.592 82 C HA 0.085 4.545 4.460 -0.000 0.000 0.408 82 C C -0.918 173.914 174.990 -0.264 0.000 1.436 82 C CA -1.319 57.528 59.018 -0.285 0.000 1.595 82 C CB -0.134 27.691 27.740 0.141 0.000 2.487 82 C HN 0.659 nan 8.230 nan 0.000 0.610 83 P HA -0.075 nan 4.420 nan 0.000 0.228 83 P C 1.349 178.595 177.300 -0.090 0.000 1.151 83 P CA 1.605 64.598 63.100 -0.178 0.000 0.770 83 P CB 0.056 31.669 31.700 -0.146 0.000 0.786 84 S N -1.023 114.640 115.700 -0.063 0.000 2.506 84 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 84 S C 1.778 176.364 174.600 -0.022 0.000 1.066 84 S CA 0.835 59.017 58.200 -0.029 0.000 0.940 84 S CB -0.835 62.358 63.200 -0.013 0.000 0.818 84 S HN 0.326 nan 8.310 nan 0.000 0.518 85 C N -0.314 118.978 119.300 -0.013 0.000 3.392 85 C HA 0.763 5.223 4.460 -0.000 0.000 0.301 85 C C 1.973 176.954 174.990 -0.015 0.000 1.354 85 C CA 0.103 59.120 59.018 -0.003 0.000 1.732 85 C CB -0.473 27.279 27.740 0.019 0.000 2.269 85 C HN 0.958 nan 8.230 nan 0.000 0.673 86 G N 1.948 110.719 108.800 -0.047 0.000 2.189 86 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 86 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 86 G C 0.271 175.106 174.900 -0.109 0.000 0.975 86 G CA 1.184 46.227 45.100 -0.096 0.000 0.644 86 G HN 1.354 nan 8.290 nan 0.000 0.537 87 T N -1.107 113.439 114.554 -0.013 0.000 2.932 87 T HA 0.434 4.784 4.350 -0.000 0.000 0.312 87 T C 0.256 174.890 174.700 -0.110 0.000 1.071 87 T CA 0.333 62.420 62.100 -0.022 0.000 1.128 87 T CB 0.974 69.809 68.868 -0.056 0.000 0.984 87 T HN 0.405 nan 8.240 nan 0.000 0.549 88 H N 0.996 119.952 119.070 -0.189 0.000 2.467 88 H HA 0.527 5.083 4.556 -0.000 0.000 0.331 88 H C -0.955 174.168 175.328 -0.342 0.000 1.120 88 H CA -0.184 55.792 56.048 -0.120 0.000 1.270 88 H CB 0.713 30.430 29.762 -0.076 0.000 1.466 88 H HN 0.656 nan 8.280 nan 0.000 0.504 89 Y N 0.877 121.301 120.300 0.206 0.000 2.462 89 Y HA 0.372 4.922 4.550 -0.000 0.000 0.346 89 Y C -0.045 175.953 175.900 0.164 0.000 0.976 89 Y CA -0.891 57.318 58.100 0.182 0.000 1.044 89 Y CB 1.863 40.463 38.460 0.234 0.000 1.230 89 Y HN 0.388 nan 8.280 nan 0.000 0.455 90 K N 2.924 123.473 120.400 0.248 0.000 2.471 90 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 90 K C -1.611 175.085 176.600 0.160 0.000 0.938 90 K CA -0.964 55.434 56.287 0.186 0.000 0.796 90 K CB 1.764 34.339 32.500 0.126 0.000 1.161 90 K HN 0.638 nan 8.250 nan 0.000 0.425 91 L N 4.455 125.768 121.223 0.150 0.000 2.416 91 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 91 L C -0.602 176.326 176.870 0.098 0.000 1.161 91 L CA 0.089 55.000 54.840 0.119 0.000 0.845 91 L CB 1.213 43.344 42.059 0.120 0.000 1.119 91 L HN 0.378 nan 8.230 nan 0.000 0.464 92 V N 3.432 123.395 119.914 0.081 0.000 2.327 92 V HA 0.513 4.633 4.120 -0.000 0.000 0.272 92 V C -2.488 173.652 176.094 0.077 0.000 1.019 92 V CA -2.109 60.235 62.300 0.072 0.000 0.814 92 V CB 0.740 32.598 31.823 0.058 0.000 1.040 92 V HN 0.679 nan 8.190 nan 0.000 0.440 93 P HA 0.271 nan 4.420 nan 0.000 0.256 93 P C -0.079 177.334 177.300 0.189 0.000 1.189 93 P CA 1.347 64.543 63.100 0.160 0.000 0.808 93 P CB -0.273 31.538 31.700 0.185 0.000 0.793 94 H N 1.222 120.296 119.070 0.007 0.000 2.827 94 H HA -0.151 4.405 4.556 -0.000 0.000 0.221 94 H C 0.685 176.004 175.328 -0.015 0.000 1.421 94 H CA 0.441 56.488 56.048 -0.002 0.000 1.040 94 H CB -0.817 28.947 29.762 0.004 0.000 1.502 94 H HN 0.298 nan 8.280 nan 0.000 0.423 95 Q N -1.117 118.931 119.800 0.414 0.000 1.684 95 Q HA -0.164 4.176 4.340 -0.000 0.000 0.314 95 Q C -0.872 175.185 176.000 0.095 0.000 1.179 95 Q CA 2.704 58.653 55.803 0.242 0.000 0.952 95 Q CB -1.079 27.716 28.738 0.095 0.000 2.325 95 Q HN 1.196 nan 8.270 nan 0.000 0.624 96 L N 0.000 121.213 121.223 -0.016 0.000 2.949 96 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 96 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 96 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502