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_F 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 -0.001 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 5 G N -1.970 106.830 108.800 -0.001 0.000 2.176 5 G HA2 -0.001 3.959 3.960 0.000 0.000 0.232 5 G HA3 -0.001 3.959 3.960 0.000 0.000 0.232 5 G C 0.148 175.047 174.900 -0.001 0.000 0.986 5 G CA 0.645 45.745 45.100 -0.001 0.000 0.643 5 G HN 1.591 nan 8.290 nan 0.000 0.522 6 V N 3.639 123.552 119.914 -0.001 0.000 2.350 6 V HA 0.507 4.627 4.120 0.000 0.000 0.276 6 V C -0.950 175.143 176.094 -0.002 0.000 1.028 6 V CA -1.403 60.896 62.300 -0.002 0.000 0.860 6 V CB 1.323 33.145 31.823 -0.002 0.000 0.990 6 V HN 0.300 nan 8.190 nan 0.000 0.453 7 P HA 0.200 nan 4.420 nan 0.000 0.269 7 P C -0.029 177.270 177.300 -0.002 0.000 1.217 7 P CA -0.042 63.057 63.100 -0.002 0.000 0.783 7 P CB 0.393 32.092 31.700 -0.003 0.000 0.898 8 T N -2.569 111.984 114.554 -0.002 0.000 2.912 8 T HA 0.207 4.557 4.350 0.000 0.000 0.280 8 T C 0.851 175.550 174.700 -0.002 0.000 0.989 8 T CA -0.635 61.464 62.100 -0.002 0.000 0.995 8 T CB 0.854 69.722 68.868 -0.001 0.000 1.077 8 T HN 0.194 nan 8.240 nan 0.000 0.531 9 D N 0.092 120.490 120.400 -0.003 0.000 2.144 9 D HA -0.101 4.539 4.640 0.000 0.000 0.199 9 D C 1.854 178.153 176.300 -0.002 0.000 0.984 9 D CA 1.310 55.308 54.000 -0.004 0.000 0.834 9 D CB -0.207 40.591 40.800 -0.004 0.000 0.955 9 D HN 0.797 nan 8.370 nan 0.000 0.465 10 E N 1.496 121.695 120.200 -0.000 0.000 2.058 10 E HA -0.206 4.144 4.350 0.000 0.000 0.194 10 E C 1.740 178.340 176.600 0.000 0.000 0.997 10 E CA 1.493 57.894 56.400 0.001 0.000 0.801 10 E CB -0.135 29.566 29.700 0.002 0.000 0.746 10 E HN 0.343 nan 8.360 nan 0.000 0.450 11 E N -0.586 119.614 120.200 -0.000 0.000 2.107 11 E HA -0.143 4.207 4.350 0.000 0.000 0.191 11 E C 1.897 178.496 176.600 -0.002 0.000 0.982 11 E CA 1.218 57.618 56.400 -0.001 0.000 0.809 11 E CB 0.013 29.712 29.700 -0.001 0.000 0.756 11 E HN 0.325 nan 8.360 nan 0.000 0.459 12 Q N -0.292 119.506 119.800 -0.003 0.000 2.179 12 Q HA 0.250 4.590 4.340 0.000 0.000 0.244 12 Q C -0.197 175.799 176.000 -0.007 0.000 0.808 12 Q CA -0.109 55.691 55.803 -0.005 0.000 0.955 12 Q CB 0.832 29.567 28.738 -0.005 0.000 1.141 12 Q HN 0.122 nan 8.270 nan 0.000 0.485 13 A N 0.535 123.350 122.820 -0.007 0.000 2.483 13 A HA 0.393 4.713 4.320 0.000 0.000 0.238 13 A C 0.118 177.694 177.584 -0.012 0.000 1.070 13 A CA 0.643 52.673 52.037 -0.012 0.000 0.770 13 A CB 0.731 19.724 19.000 -0.012 0.000 1.008 13 A HN 0.249 nan 8.150 nan 0.000 0.497 14 T N -0.137 114.406 114.554 -0.018 0.000 2.778 14 T HA 0.644 4.994 4.350 0.000 0.000 0.293 14 T C 0.725 175.407 174.700 -0.031 0.000 1.144 14 T CA 1.114 63.203 62.100 -0.019 0.000 1.010 14 T CB 0.696 69.555 68.868 -0.015 0.000 1.325 14 T HN 2.582 nan 8.240 nan 0.000 0.515 15 G N 1.261 110.043 108.800 -0.030 0.000 2.594 15 G HA2 -0.258 3.702 3.960 0.000 0.000 0.297 15 G HA3 -0.258 3.702 3.960 0.000 0.000 0.297 15 G C 0.887 175.743 174.900 -0.074 0.000 1.273 15 G CA 0.629 45.702 45.100 -0.045 0.000 0.974 15 G HN 1.062 nan 8.290 nan 0.000 0.552 16 L N 0.857 122.004 121.223 -0.126 0.000 2.079 16 L HA 0.036 4.376 4.340 0.000 0.000 0.210 16 L C 2.712 179.475 176.870 -0.178 0.000 1.081 16 L CA 3.056 57.759 54.840 -0.228 0.000 0.752 16 L CB -0.768 41.105 42.059 -0.309 0.000 0.896 16 L HN 0.825 nan 8.230 nan 0.000 0.433 17 E N -0.629 119.503 120.200 -0.114 0.000 2.049 17 E HA -0.330 4.020 4.350 0.000 0.000 0.198 17 E C 2.445 179.014 176.600 -0.052 0.000 1.007 17 E CA 1.684 58.039 56.400 -0.076 0.000 0.809 17 E CB -0.200 29.469 29.700 -0.051 0.000 0.749 17 E HN 0.426 nan 8.360 nan 0.000 0.450 18 R N 0.249 120.724 120.500 -0.041 0.000 2.083 18 R HA -0.180 4.160 4.340 0.000 0.000 0.237 18 R C 2.315 178.613 176.300 -0.004 0.000 1.137 18 R CA 1.938 58.028 56.100 -0.018 0.000 0.951 18 R CB -0.099 30.194 30.300 -0.011 0.000 0.851 18 R HN 0.296 nan 8.270 nan 0.000 0.434 19 E N -0.496 119.698 120.200 -0.010 0.000 2.085 19 E HA -0.197 4.153 4.350 0.000 0.000 0.194 19 E C 1.982 178.628 176.600 0.077 0.000 0.994 19 E CA 1.565 57.993 56.400 0.047 0.000 0.801 19 E CB 0.012 29.748 29.700 0.061 0.000 0.743 19 E HN 0.180 nan 8.360 nan 0.000 0.453 20 V N 1.365 121.290 119.914 0.018 0.000 2.379 20 V HA -0.247 3.873 4.120 0.000 0.000 0.245 20 V C 2.337 178.460 176.094 0.049 0.000 1.044 20 V CA 1.670 64.009 62.300 0.065 0.000 1.036 20 V CB -0.303 31.515 31.823 -0.008 0.000 0.664 20 V HN 0.336 nan 8.190 nan 0.000 0.453 21 M N -0.660 118.953 119.600 0.021 0.000 2.117 21 M HA -0.166 4.314 4.480 0.000 0.000 0.262 21 M C 2.032 178.347 176.300 0.025 0.000 1.065 21 M CA 2.000 57.310 55.300 0.018 0.000 1.114 21 M CB -0.127 32.477 32.600 0.006 0.000 1.361 21 M HN 0.262 nan 8.290 nan 0.000 0.408 22 L N -0.026 121.215 121.223 0.030 0.000 2.093 22 L HA -0.087 4.253 4.340 0.000 0.000 0.208 22 L C 2.801 179.694 176.870 0.038 0.000 1.085 22 L CA 0.985 55.843 54.840 0.030 0.000 0.755 22 L CB -1.082 40.995 42.059 0.029 0.000 0.904 22 L HN 0.388 nan 8.230 nan 0.000 0.435 23 A N 0.351 123.205 122.820 0.056 0.000 1.902 23 A HA -0.144 4.176 4.320 0.000 0.000 0.217 23 A C 2.563 180.172 177.584 0.042 0.000 1.181 23 A CA 1.640 53.710 52.037 0.055 0.000 0.623 23 A CB -0.687 18.362 19.000 0.081 0.000 0.818 23 A HN 0.377 nan 8.150 nan 0.000 0.443 24 A N -0.269 122.577 122.820 0.043 0.000 1.978 24 A HA -0.192 4.128 4.320 0.000 0.000 0.220 24 A C 2.203 179.800 177.584 0.023 0.000 1.170 24 A CA 1.598 53.654 52.037 0.031 0.000 0.636 24 A CB -0.480 18.538 19.000 0.030 0.000 0.810 24 A HN 0.553 nan 8.150 nan 0.000 0.448 25 R N -0.440 120.073 120.500 0.021 0.000 2.152 25 R HA -0.062 4.278 4.340 0.000 0.000 0.232 25 R C 1.417 177.726 176.300 0.015 0.000 1.117 25 R CA 1.421 57.531 56.100 0.016 0.000 0.981 25 R CB -0.153 30.156 30.300 0.015 0.000 0.870 25 R HN 0.447 nan 8.270 nan 0.000 0.451 26 K N -0.533 119.877 120.400 0.018 0.000 2.458 26 K HA 0.080 4.400 4.320 0.000 0.000 0.194 26 K C 0.638 177.246 176.600 0.013 0.000 1.024 26 K CA 0.497 56.793 56.287 0.015 0.000 1.108 26 K CB 0.788 33.297 32.500 0.016 0.000 0.846 26 K HN 0.336 nan 8.250 nan 0.000 0.518 27 G N 2.008 110.817 108.800 0.015 0.000 2.179 27 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 27 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 27 G C -0.246 174.662 174.900 0.013 0.000 1.010 27 G CA 0.278 45.386 45.100 0.013 0.000 0.736 27 G HN 0.378 nan 8.290 nan 0.000 0.513 28 Q N -0.736 119.074 119.800 0.016 0.000 2.248 28 Q HA 0.574 4.914 4.340 0.000 0.000 0.263 28 Q C -0.666 175.345 176.000 0.018 0.000 1.007 28 Q CA -0.681 55.129 55.803 0.012 0.000 0.877 28 Q CB 1.482 30.225 28.738 0.008 0.000 1.315 28 Q HN 0.123 nan 8.270 nan 0.000 0.454 29 D N 0.871 121.273 120.400 0.004 0.000 2.861 29 D HA 0.203 4.843 4.640 0.000 0.000 0.357 29 D C -1.801 174.478 176.300 -0.036 0.000 1.250 29 D CA -1.788 52.218 54.000 0.010 0.000 0.802 29 D CB 0.727 41.534 40.800 0.013 0.000 1.141 29 D HN 0.265 nan 8.370 nan 0.000 0.489 30 P HA -0.113 nan 4.420 nan 0.000 0.222 30 P C 0.367 177.373 177.300 -0.490 0.000 1.147 30 P CA 0.797 63.715 63.100 -0.303 0.000 0.790 30 P CB 0.019 31.482 31.700 -0.395 0.000 0.780 31 Y N -0.640 119.659 120.300 -0.002 0.000 2.681 31 Y HA 0.267 4.817 4.550 0.000 0.000 0.267 31 Y C 0.676 176.573 175.900 -0.005 0.000 1.166 31 Y CA -0.534 57.563 58.100 -0.005 0.000 1.209 31 Y CB -0.499 37.958 38.460 -0.005 0.000 1.161 31 Y HN -0.120 nan 8.280 nan 0.000 0.534 32 N N 0.690 119.423 118.700 0.054 0.000 2.740 32 N HA -0.241 4.500 4.740 0.000 0.000 0.248 32 N C 0.695 176.234 175.510 0.048 0.000 1.062 32 N CA 0.796 53.866 53.050 0.033 0.000 0.704 32 N CB -1.210 37.289 38.487 0.020 0.000 0.968 32 N HN 0.500 nan 8.380 nan 0.000 0.547 33 I N -0.212 120.393 120.570 0.058 0.000 2.716 33 I HA -0.034 4.136 4.170 0.000 0.000 0.259 33 I C 1.147 177.282 176.117 0.031 0.000 1.172 33 I CA 0.871 62.200 61.300 0.047 0.000 1.478 33 I CB 0.187 38.219 38.000 0.053 0.000 1.104 33 I HN 0.122 nan 8.210 nan 0.000 0.439 34 L N 0.206 121.445 121.223 0.026 0.000 2.352 34 L HA 0.574 4.914 4.340 0.000 0.000 0.269 34 L C 0.217 177.096 176.870 0.015 0.000 1.034 34 L CA -0.873 53.978 54.840 0.019 0.000 0.806 34 L CB 1.179 43.248 42.059 0.017 0.000 1.244 34 L HN -0.084 nan 8.230 nan 0.000 0.447 35 A N 2.217 125.045 122.820 0.013 0.000 2.362 35 A HA 0.586 4.906 4.320 0.000 0.000 0.276 35 A C -2.126 175.465 177.584 0.011 0.000 1.153 35 A CA -1.158 50.885 52.037 0.011 0.000 0.813 35 A CB -0.517 18.488 19.000 0.009 0.000 1.081 35 A HN 0.486 nan 8.150 nan 0.000 0.507 36 P HA 0.240 nan 4.420 nan 0.000 0.268 36 P C -0.610 176.700 177.300 0.018 0.000 1.205 36 P CA -0.239 62.872 63.100 0.018 0.000 0.771 36 P CB 0.549 32.265 31.700 0.026 0.000 0.858 37 K N 1.684 122.092 120.400 0.014 0.000 2.249 37 K HA 0.495 4.815 4.320 0.000 0.000 0.280 37 K C 0.049 176.656 176.600 0.010 0.000 1.033 37 K CA -0.260 56.032 56.287 0.010 0.000 0.946 37 K CB 0.434 32.937 32.500 0.005 0.000 1.005 37 K HN 0.583 nan 8.250 nan 0.000 0.469 38 A N 2.833 125.657 122.820 0.007 0.000 2.462 38 A HA 0.224 4.544 4.320 0.000 0.000 0.243 38 A C 0.492 178.066 177.584 -0.017 0.000 1.076 38 A CA 0.054 52.088 52.037 -0.005 0.000 0.773 38 A CB -0.241 18.755 19.000 -0.008 0.000 1.010 38 A HN 0.890 nan 8.150 nan 0.000 0.493 39 T N -0.781 113.753 114.554 -0.033 0.000 2.865 39 T HA 0.327 4.677 4.350 0.000 0.000 0.302 39 T C 1.422 176.096 174.700 -0.044 0.000 1.078 39 T CA 0.260 62.339 62.100 -0.036 0.000 0.942 39 T CB 0.142 68.985 68.868 -0.043 0.000 1.387 39 T HN 1.180 nan 8.240 nan 0.000 0.557 40 S N -1.175 114.500 115.700 -0.042 0.000 2.515 40 S HA 0.256 4.726 4.470 0.000 0.000 0.231 40 S C 1.949 176.520 174.600 -0.049 0.000 0.987 40 S CA 0.435 58.612 58.200 -0.039 0.000 0.936 40 S CB -1.146 62.034 63.200 -0.033 0.000 0.766 40 S HN 2.062 nan 8.310 nan 0.000 0.528 41 G N 1.525 110.282 108.800 -0.073 0.000 2.148 41 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 41 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 41 G C 0.258 175.160 174.900 0.004 0.000 0.981 41 G CA 0.540 45.589 45.100 -0.085 0.000 0.670 41 G HN 1.098 nan 8.290 nan 0.000 0.528 42 T N -2.396 112.120 114.554 -0.063 0.000 2.788 42 T HA 0.529 4.879 4.350 0.000 0.000 0.280 42 T C 1.478 175.900 174.700 -0.463 0.000 0.984 42 T CA 0.458 62.465 62.100 -0.155 0.000 0.972 42 T CB 1.543 70.332 68.868 -0.131 0.000 1.039 42 T HN 0.364 nan 8.240 nan 0.000 0.530 43 K N 0.045 119.962 120.400 -0.804 0.000 2.211 43 K HA -0.135 4.185 4.320 0.000 0.000 0.203 43 K C 1.577 177.999 176.600 -0.298 0.000 1.050 43 K CA 1.437 57.261 56.287 -0.773 0.000 0.945 43 K CB -0.116 32.020 32.500 -0.607 0.000 0.732 43 K HN 0.632 nan 8.250 nan 0.000 0.451 44 E N 0.527 120.602 120.200 -0.207 0.000 2.230 44 E HA -0.060 4.290 4.350 0.000 0.000 0.192 44 E C -0.014 176.531 176.600 -0.091 0.000 0.987 44 E CA 0.854 57.187 56.400 -0.112 0.000 0.841 44 E CB 0.274 29.924 29.700 -0.083 0.000 0.783 44 E HN 0.271 nan 8.360 nan 0.000 0.481 45 D N 0.293 120.628 120.400 -0.108 0.000 2.886 45 D HA 0.121 4.761 4.640 0.000 0.000 0.355 45 D C -2.665 173.590 176.300 -0.075 0.000 1.274 45 D CA -2.524 51.432 54.000 -0.073 0.000 0.836 45 D CB 0.428 41.193 40.800 -0.059 0.000 1.109 45 D HN -0.118 nan 8.370 nan 0.000 0.488 46 P HA 0.134 nan 4.420 nan 0.000 0.274 46 P C -0.142 177.125 177.300 -0.055 0.000 1.237 46 P CA -0.435 62.636 63.100 -0.048 0.000 0.793 46 P CB 0.791 32.502 31.700 0.019 0.000 0.977 47 N N 1.175 119.795 118.700 -0.133 0.000 2.492 47 N HA 0.096 4.836 4.740 0.000 0.000 0.262 47 N C -0.434 175.114 175.510 0.062 0.000 1.202 47 N CA -0.030 52.983 53.050 -0.061 0.000 0.926 47 N CB 0.122 38.525 38.487 -0.139 0.000 1.078 47 N HN 0.280 nan 8.380 nan 0.000 0.454 48 L N 2.861 124.123 121.223 0.065 0.000 2.272 48 L HA 0.308 4.648 4.340 0.000 0.000 0.289 48 L C -0.201 176.723 176.870 0.091 0.000 1.032 48 L CA -0.631 54.256 54.840 0.079 0.000 0.810 48 L CB 1.367 43.454 42.059 0.047 0.000 1.205 48 L HN 0.205 nan 8.230 nan 0.000 0.422 49 V N 6.603 126.582 119.914 0.107 0.000 2.311 49 V HA 0.387 4.507 4.120 0.000 0.000 0.275 49 V C -2.034 174.091 176.094 0.051 0.000 1.022 49 V CA -1.629 60.720 62.300 0.082 0.000 0.830 49 V CB 1.269 33.147 31.823 0.092 0.000 1.012 49 V HN 0.605 nan 8.190 nan 0.000 0.452 50 P HA 0.316 nan 4.420 nan 0.000 0.272 50 P C -0.349 176.952 177.300 0.001 0.000 1.223 50 P CA 0.139 63.248 63.100 0.014 0.000 0.784 50 P CB 1.213 32.910 31.700 -0.006 0.000 0.923 51 S N 0.691 116.389 115.700 -0.004 0.000 2.570 51 S HA 0.504 4.974 4.470 0.000 0.000 0.270 51 S C 0.380 174.934 174.600 -0.077 0.000 1.149 51 S CA -0.760 57.424 58.200 -0.026 0.000 0.837 51 S CB 0.586 63.788 63.200 0.004 0.000 1.124 51 S HN 0.370 nan 8.310 nan 0.000 0.465 52 I N 0.729 121.222 120.570 -0.128 0.000 3.956 52 I HA 0.375 4.545 4.170 0.000 0.000 0.333 52 I C 0.607 176.499 176.117 -0.375 0.000 1.302 52 I CA -0.158 60.990 61.300 -0.253 0.000 1.122 52 I CB 0.007 37.902 38.000 -0.175 0.000 1.013 52 I HN 0.583 nan 8.210 nan 0.000 0.405 53 T N -3.225 111.213 114.554 -0.193 0.000 2.693 53 T HA 0.394 4.744 4.350 0.000 0.000 0.278 53 T C 0.363 175.070 174.700 0.012 0.000 0.994 53 T CA -0.730 61.303 62.100 -0.110 0.000 1.033 53 T CB 1.044 69.893 68.868 -0.031 0.000 1.342 53 T HN -0.028 nan 8.240 nan 0.000 0.538 54 N N 1.144 119.888 118.700 0.073 0.000 2.268 54 N HA 0.194 4.934 4.740 0.000 0.000 0.204 54 N C -0.320 175.235 175.510 0.075 0.000 1.124 54 N CA -0.016 53.099 53.050 0.108 0.000 0.838 54 N CB -0.040 38.526 38.487 0.131 0.000 0.994 54 N HN 0.691 nan 8.380 nan 0.000 0.489 55 K N -0.978 119.444 120.400 0.037 0.000 2.562 55 K HA 0.494 4.814 4.320 0.000 0.000 0.267 55 K C -1.242 175.474 176.600 0.194 0.000 0.938 55 K CA -0.914 55.380 56.287 0.012 0.000 0.840 55 K CB 2.500 34.823 32.500 -0.294 0.000 1.390 55 K HN -0.197 nan 8.250 nan 0.000 0.428 56 R N 2.542 123.155 120.500 0.189 0.000 2.673 56 R HA 0.454 4.794 4.340 0.000 0.000 0.281 56 R C -1.103 175.107 176.300 -0.150 0.000 0.991 56 R CA -0.747 55.399 56.100 0.076 0.000 0.896 56 R CB 1.631 31.921 30.300 -0.017 0.000 1.201 56 R HN 0.754 nan 8.270 nan 0.000 0.457 57 I N 3.588 123.845 120.570 -0.522 0.000 2.441 57 I HA 0.156 4.326 4.170 0.000 0.000 0.287 57 I C -0.119 175.711 176.117 -0.478 0.000 1.049 57 I CA -0.350 60.492 61.300 -0.763 0.000 1.381 57 I CB 1.538 38.952 38.000 -0.976 0.000 1.409 57 I HN 0.263 nan 8.210 nan 0.000 0.523 58 V N 5.183 124.699 119.914 -0.663 0.000 2.630 58 V HA 0.654 4.774 4.120 0.000 0.000 0.305 58 V C 0.433 176.153 176.094 -0.623 0.000 1.046 58 V CA -0.482 61.365 62.300 -0.755 0.000 0.934 58 V CB 1.817 32.812 31.823 -1.381 0.000 1.003 58 V HN 0.880 nan 8.190 nan 0.000 0.451 59 G N 1.533 110.013 108.800 -0.534 0.000 2.544 59 G HA2 0.495 4.455 3.960 0.000 0.000 0.313 59 G HA3 0.495 4.455 3.960 0.000 0.000 0.313 59 G C -1.058 173.457 174.900 -0.642 0.000 1.316 59 G CA -0.325 44.218 45.100 -0.928 0.000 0.944 59 G HN 0.816 nan 8.290 nan 0.000 0.489 60 C N 4.492 123.487 119.300 -0.508 0.000 2.298 60 C HA 0.637 5.097 4.460 0.000 0.000 0.323 60 C C 0.194 175.059 174.990 -0.208 0.000 1.284 60 C CA -0.853 58.047 59.018 -0.198 0.000 1.577 60 C CB -0.981 26.803 27.740 0.072 0.000 2.249 60 C HN 0.580 nan 8.230 nan 0.000 0.497 61 I N 7.462 127.947 120.570 -0.140 0.000 2.282 61 I HA 0.187 4.357 4.170 0.000 0.000 0.290 61 I C 1.153 177.244 176.117 -0.044 0.000 1.090 61 I CA -0.246 60.986 61.300 -0.112 0.000 1.231 61 I CB 0.693 38.634 38.000 -0.098 0.000 1.434 61 I HN 0.768 nan 8.210 nan 0.000 0.487 62 C N 3.709 122.989 119.300 -0.033 0.000 2.446 62 C HA -0.043 4.417 4.460 0.000 0.000 0.277 62 C C 1.171 176.158 174.990 -0.005 0.000 1.275 62 C CA 0.596 59.613 59.018 -0.002 0.000 1.727 62 C CB -0.945 26.791 27.740 -0.006 0.000 2.010 62 C HN 0.646 nan 8.230 nan 0.000 0.486 63 E N -0.019 120.173 120.200 -0.014 0.000 2.256 63 E HA 0.282 4.632 4.350 0.000 0.000 0.267 63 E C -0.703 175.888 176.600 -0.015 0.000 0.892 63 E CA -0.419 55.974 56.400 -0.012 0.000 0.775 63 E CB 1.290 30.984 29.700 -0.010 0.000 1.207 63 E HN 0.325 nan 8.360 nan 0.000 0.420 64 E N 1.889 122.082 120.200 -0.012 0.000 2.529 64 E HA -0.155 4.195 4.350 0.000 0.000 0.259 64 E C -0.607 175.986 176.600 -0.012 0.000 0.966 64 E CA 0.470 56.862 56.400 -0.012 0.000 0.937 64 E CB 0.153 29.848 29.700 -0.008 0.000 0.923 64 E HN 0.455 nan 8.360 nan 0.000 0.468 65 D N 1.495 121.887 120.400 -0.014 0.000 2.946 65 D HA -0.192 4.448 4.640 0.000 0.000 0.202 65 D C -0.643 175.649 176.300 -0.013 0.000 1.068 65 D CA 0.793 54.786 54.000 -0.011 0.000 1.011 65 D CB -1.283 39.513 40.800 -0.007 0.000 1.105 65 D HN 0.485 nan 8.370 nan 0.000 0.425 66 N N -0.093 118.595 118.700 -0.020 0.000 2.395 66 N HA 0.132 4.872 4.740 0.000 0.000 0.246 66 N C 1.375 176.872 175.510 -0.022 0.000 1.246 66 N CA 0.953 53.990 53.050 -0.022 0.000 0.879 66 N CB 0.755 39.223 38.487 -0.032 0.000 1.098 66 N HN 0.219 nan 8.380 nan 0.000 0.444 67 S N -1.193 114.499 115.700 -0.013 0.000 2.492 67 S HA 0.057 4.527 4.470 0.000 0.000 0.218 67 S C 0.540 175.137 174.600 -0.005 0.000 1.016 67 S CA -0.020 58.178 58.200 -0.005 0.000 0.916 67 S CB -0.068 63.135 63.200 0.006 0.000 0.791 67 S HN 0.454 nan 8.310 nan 0.000 0.513 68 T N 3.422 117.968 114.554 -0.014 0.000 2.779 68 T HA 0.508 4.858 4.350 0.000 0.000 0.296 68 T C -0.271 174.376 174.700 -0.089 0.000 0.938 68 T CA -0.342 61.747 62.100 -0.018 0.000 1.119 68 T CB 1.191 70.054 68.868 -0.008 0.000 0.891 68 T HN 0.115 nan 8.240 nan 0.000 0.526 69 V N 4.908 124.733 119.914 -0.149 0.000 2.532 69 V HA 0.442 4.562 4.120 0.000 0.000 0.295 69 V C 0.047 175.825 176.094 -0.528 0.000 1.041 69 V CA -1.007 61.033 62.300 -0.432 0.000 0.926 69 V CB 1.498 32.877 31.823 -0.739 0.000 0.992 69 V HN 0.703 nan 8.190 nan 0.000 0.457 70 I N 3.087 123.352 120.570 -0.508 0.000 2.378 70 I HA 0.418 4.588 4.170 0.000 0.000 0.291 70 I C -0.866 175.076 176.117 -0.291 0.000 0.992 70 I CA -0.574 60.585 61.300 -0.235 0.000 1.154 70 I CB 1.472 39.449 38.000 -0.037 0.000 1.315 70 I HN 0.703 nan 8.210 nan 0.000 0.448 71 W N 8.064 129.395 121.300 0.052 0.000 2.632 71 W HA 0.639 5.299 4.660 0.000 0.000 0.328 71 W C -0.565 175.970 176.519 0.027 0.000 1.044 71 W CA -0.630 56.658 57.345 -0.094 0.000 1.225 71 W CB 1.648 31.021 29.460 -0.144 0.000 1.396 71 W HN 0.335 nan 8.180 nan 0.000 0.499 72 F N -0.295 119.672 119.950 0.029 0.000 2.688 72 F HA 0.485 5.012 4.527 0.000 0.000 0.308 72 F C -1.257 174.501 175.800 -0.070 0.000 1.117 72 F CA -2.424 55.583 58.000 0.011 0.000 0.976 72 F CB 0.460 39.484 39.000 0.040 0.000 1.291 72 F HN 0.269 nan 8.300 nan 0.000 0.439 73 W N 3.886 125.277 121.300 0.152 0.000 2.308 73 W HA 0.452 5.112 4.660 0.000 0.000 0.324 73 W C -0.317 176.244 176.519 0.070 0.000 1.387 73 W CA -0.222 57.116 57.345 -0.012 0.000 1.250 73 W CB 0.938 30.370 29.460 -0.047 0.000 1.257 73 W HN 0.514 nan 8.180 nan 0.000 0.554 74 L N 6.103 127.412 121.223 0.145 0.000 2.265 74 L HA 0.296 4.636 4.340 0.000 0.000 0.288 74 L C -0.136 176.785 176.870 0.084 0.000 1.058 74 L CA -0.318 54.630 54.840 0.180 0.000 0.809 74 L CB -0.126 41.982 42.059 0.083 0.000 1.179 74 L HN 0.350 nan 8.230 nan 0.000 0.429 75 H N 3.424 122.627 119.070 0.221 0.000 2.499 75 H HA 0.240 4.796 4.556 0.000 0.000 0.340 75 H C -0.534 174.871 175.328 0.128 0.000 1.148 75 H CA -0.866 55.275 56.048 0.154 0.000 1.215 75 H CB 1.641 31.473 29.762 0.116 0.000 1.529 75 H HN 0.537 nan 8.280 nan 0.000 0.510 76 K N 1.313 121.846 120.400 0.222 0.000 2.484 76 K HA 0.236 4.556 4.320 0.000 0.000 0.280 76 K C 0.307 176.994 176.600 0.144 0.000 1.013 76 K CA 0.804 57.185 56.287 0.157 0.000 1.029 76 K CB 0.084 32.663 32.500 0.132 0.000 0.902 76 K HN 0.919 nan 8.250 nan 0.000 0.481 77 G N 2.657 111.530 108.800 0.121 0.000 2.288 77 G HA2 -0.124 3.836 3.960 0.000 0.000 0.227 77 G HA3 -0.124 3.836 3.960 0.000 0.000 0.227 77 G C -1.234 173.725 174.900 0.100 0.000 1.339 77 G CA -0.814 44.345 45.100 0.098 0.000 1.057 77 G HN 0.630 nan 8.290 nan 0.000 0.470 78 E N 0.497 120.751 120.200 0.090 0.000 2.418 78 E HA 0.453 4.803 4.350 0.000 0.000 0.261 78 E C 1.002 177.681 176.600 0.130 0.000 1.070 78 E CA 0.259 56.715 56.400 0.093 0.000 0.931 78 E CB 0.936 30.682 29.700 0.078 0.000 0.954 78 E HN 0.905 nan 8.360 nan 0.000 0.439 79 A N 3.221 126.128 122.820 0.145 0.000 2.520 79 A HA 0.009 4.329 4.320 0.000 0.000 0.235 79 A C -0.160 177.548 177.584 0.206 0.000 1.065 79 A CA 0.348 52.504 52.037 0.198 0.000 0.764 79 A CB 0.321 19.453 19.000 0.219 0.000 1.002 79 A HN 0.565 nan 8.150 nan 0.000 0.502 80 Q N 0.424 120.367 119.800 0.238 0.000 2.351 80 Q HA 0.577 4.917 4.340 0.000 0.000 0.273 80 Q C -0.837 175.232 176.000 0.114 0.000 1.077 80 Q CA -0.760 55.140 55.803 0.162 0.000 0.843 80 Q CB 2.051 30.907 28.738 0.197 0.000 1.367 80 Q HN 0.745 nan 8.270 nan 0.000 0.449 81 R N 0.159 120.599 120.500 -0.101 0.000 2.445 81 R HA 0.351 4.691 4.340 0.000 0.000 0.308 81 R C -0.645 175.456 176.300 -0.332 0.000 0.961 81 R CA -0.713 55.251 56.100 -0.226 0.000 0.862 81 R CB 1.521 31.601 30.300 -0.368 0.000 1.144 81 R HN 0.658 nan 8.270 nan 0.000 0.447 82 C N 5.485 124.698 119.300 -0.145 0.000 2.419 82 C HA 0.028 4.488 4.460 0.000 0.000 0.398 82 C C -0.758 174.064 174.990 -0.281 0.000 1.498 82 C CA -1.229 57.629 59.018 -0.266 0.000 1.494 82 C CB -0.067 27.753 27.740 0.133 0.000 2.485 82 C HN 0.674 nan 8.230 nan 0.000 0.608 83 P HA -0.055 nan 4.420 nan 0.000 0.234 83 P C 1.215 178.456 177.300 -0.098 0.000 1.167 83 P CA 1.427 64.409 63.100 -0.197 0.000 0.763 83 P CB 0.041 31.641 31.700 -0.166 0.000 0.835 84 S N -0.474 115.184 115.700 -0.069 0.000 2.506 84 S HA -0.034 4.436 4.470 0.000 0.000 0.230 84 S C 1.817 176.399 174.600 -0.030 0.000 1.066 84 S CA 0.930 59.108 58.200 -0.036 0.000 0.940 84 S CB -0.804 62.386 63.200 -0.018 0.000 0.818 84 S HN 0.332 nan 8.310 nan 0.000 0.518 85 C N -0.290 118.997 119.300 -0.023 0.000 3.392 85 C HA 0.764 5.224 4.460 0.000 0.000 0.301 85 C C 1.938 176.909 174.990 -0.033 0.000 1.354 85 C CA 0.082 59.091 59.018 -0.016 0.000 1.732 85 C CB -0.471 27.272 27.740 0.005 0.000 2.269 85 C HN 0.973 nan 8.230 nan 0.000 0.673 86 G N 1.809 110.569 108.800 -0.067 0.000 2.184 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 86 G C 0.274 175.080 174.900 -0.158 0.000 0.975 86 G CA 1.109 46.130 45.100 -0.132 0.000 0.642 86 G HN 1.368 nan 8.290 nan 0.000 0.536 87 T N -0.703 113.820 114.554 -0.050 0.000 2.937 87 T HA 0.406 4.756 4.350 0.000 0.000 0.316 87 T C 0.385 175.004 174.700 -0.136 0.000 1.079 87 T CA 0.476 62.539 62.100 -0.061 0.000 1.131 87 T CB 0.557 69.385 68.868 -0.066 0.000 1.000 87 T HN 0.417 nan 8.240 nan 0.000 0.549 88 H N 1.756 120.703 119.070 -0.205 0.000 2.467 88 H HA 0.546 5.102 4.556 0.000 0.000 0.331 88 H C -0.936 174.162 175.328 -0.382 0.000 1.120 88 H CA -0.132 55.832 56.048 -0.141 0.000 1.270 88 H CB 0.775 30.494 29.762 -0.072 0.000 1.466 88 H HN 0.669 nan 8.280 nan 0.000 0.504 89 Y N 0.680 121.115 120.300 0.225 0.000 2.512 89 Y HA 0.401 4.951 4.550 0.000 0.000 0.348 89 Y C -0.179 175.824 175.900 0.171 0.000 0.990 89 Y CA -0.988 57.223 58.100 0.186 0.000 1.033 89 Y CB 2.031 40.622 38.460 0.218 0.000 1.259 89 Y HN 0.406 nan 8.280 nan 0.000 0.461 90 K N 2.593 123.162 120.400 0.282 0.000 2.535 90 K HA 0.475 4.795 4.320 0.000 0.000 0.250 90 K C -1.877 174.824 176.600 0.168 0.000 0.948 90 K CA -0.822 55.585 56.287 0.201 0.000 0.796 90 K CB 1.917 34.497 32.500 0.134 0.000 1.216 90 K HN 0.661 nan 8.250 nan 0.000 0.432 91 L N 4.243 125.560 121.223 0.156 0.000 2.417 91 L HA 0.335 4.675 4.340 0.000 0.000 0.268 91 L C -0.630 176.301 176.870 0.101 0.000 1.158 91 L CA 0.013 54.926 54.840 0.122 0.000 0.819 91 L CB 1.462 43.594 42.059 0.123 0.000 1.112 91 L HN 0.409 nan 8.230 nan 0.000 0.458 92 V N 3.456 123.421 119.914 0.085 0.000 2.383 92 V HA 0.584 4.704 4.120 0.000 0.000 0.264 92 V C -2.580 173.562 176.094 0.080 0.000 1.001 92 V CA -1.404 60.941 62.300 0.075 0.000 0.828 92 V CB 0.473 32.331 31.823 0.058 0.000 1.069 92 V HN 0.695 nan 8.190 nan 0.000 0.451 93 P HA 0.428 nan 4.420 nan 0.000 0.274 93 P C -0.594 176.831 177.300 0.209 0.000 1.256 93 P CA 0.419 63.619 63.100 0.167 0.000 0.795 93 P CB 0.240 32.121 31.700 0.301 0.000 1.038 94 H N -1.484 117.591 119.070 0.007 0.000 4.804 94 H HA -0.079 4.477 4.556 0.000 0.000 0.302 94 H C 0.396 175.718 175.328 -0.009 0.000 0.637 94 H CA 0.734 56.783 56.048 0.001 0.000 0.781 94 H CB -1.021 28.745 29.762 0.006 0.000 1.072 94 H HN 0.490 nan 8.280 nan 0.000 0.325 95 Q N -0.248 119.555 119.800 0.004 0.000 7.917 95 Q HA 0.024 4.364 4.340 0.000 0.000 0.368 95 Q C -0.082 175.895 176.000 -0.038 0.000 0.978 95 Q CA 0.977 56.786 55.803 0.011 0.000 0.538 95 Q CB -0.764 27.997 28.738 0.038 0.000 0.168 95 Q HN 1.143 nan 8.270 nan 0.000 0.895 96 L N 0.000 121.187 121.223 -0.060 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.780 54.840 -0.099 0.000 0.813 96 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502