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 2qbf_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.301 176.300 0.001 0.000 0.893 5 R CA 0.000 56.101 56.100 0.001 0.000 0.921 5 R CB 0.000 30.301 30.300 0.001 0.000 0.687 6 I N 1.622 122.192 120.570 0.001 0.000 2.377 6 I HA 0.471 4.641 4.170 0.000 0.000 0.293 6 I C 0.283 176.401 176.117 0.001 0.000 0.987 6 I CA -1.097 60.203 61.300 0.001 0.000 1.185 6 I CB 1.609 39.609 38.000 -0.000 0.000 1.341 6 I HN 0.081 nan 8.210 nan 0.000 0.455 7 R N 6.105 126.605 120.500 0.001 0.000 2.500 7 R HA 0.684 5.024 4.340 0.000 0.000 0.277 7 R C -0.762 175.538 176.300 0.001 0.000 1.026 7 R CA -0.655 55.446 56.100 0.002 0.000 1.058 7 R CB 1.607 31.909 30.300 0.003 0.000 1.078 7 R HN 0.564 nan 8.270 nan 0.000 0.509 8 I N 3.066 123.638 120.570 0.002 0.000 2.563 8 I HA 0.240 4.410 4.170 0.000 0.000 0.276 8 I C -0.223 175.895 176.117 0.002 0.000 1.074 8 I CA -0.605 60.695 61.300 0.001 0.000 1.124 8 I CB 1.178 39.178 38.000 -0.000 0.000 1.225 8 I HN 0.287 nan 8.210 nan 0.000 0.482 9 R N 6.537 127.038 120.500 0.002 0.000 2.248 9 R HA 0.461 4.801 4.340 0.000 0.000 0.337 9 R C -0.739 175.562 176.300 0.000 0.000 1.085 9 R CA -0.324 55.778 56.100 0.004 0.000 0.934 9 R CB 0.669 30.972 30.300 0.004 0.000 1.034 9 R HN 0.542 nan 8.270 nan 0.000 0.465 10 L N 3.708 124.934 121.223 0.005 0.000 2.295 10 L HA 0.450 4.790 4.340 0.000 0.000 0.285 10 L C 0.324 177.199 176.870 0.009 0.000 1.035 10 L CA -0.370 54.471 54.840 0.001 0.000 0.806 10 L CB 1.256 43.317 42.059 0.003 0.000 1.214 10 L HN 0.275 nan 8.230 nan 0.000 0.426 11 K N 3.122 123.516 120.400 -0.011 0.000 2.507 11 K HA 0.798 5.118 4.320 0.000 0.000 0.251 11 K C -1.296 175.270 176.600 -0.058 0.000 0.943 11 K CA -0.541 55.742 56.287 -0.007 0.000 0.794 11 K CB 2.699 35.186 32.500 -0.021 0.000 1.188 11 K HN 0.659 nan 8.250 nan 0.000 0.428 12 A N 2.469 125.296 122.820 0.011 0.000 2.515 12 A HA 0.548 4.868 4.320 0.000 0.000 0.298 12 A C -0.446 177.268 177.584 0.217 0.000 1.059 12 A CA -0.742 51.284 52.037 -0.018 0.000 0.698 12 A CB 0.526 19.526 19.000 0.000 0.000 1.289 12 A HN 0.811 nan 8.150 nan 0.000 0.404 13 F N 0.938 120.986 119.950 0.163 0.000 2.816 13 F HA 0.082 4.609 4.527 -0.000 0.000 0.302 13 F C 0.504 176.489 175.800 0.310 0.000 1.178 13 F CA 0.567 58.698 58.000 0.219 0.000 1.421 13 F CB 0.265 39.335 39.000 0.115 0.000 1.114 13 F HN 0.670 nan 8.300 nan 0.000 0.573 14 D N -1.598 119.008 120.400 0.343 0.000 2.871 14 D HA -0.036 4.604 4.640 0.000 0.000 0.209 14 D C 0.629 176.718 176.300 -0.351 0.000 1.292 14 D CA -0.457 53.556 54.000 0.021 0.000 0.869 14 D CB 0.458 41.310 40.800 0.086 0.000 1.663 14 D HN 0.114 nan 8.370 nan 0.000 0.557 15 H N 3.424 121.936 119.070 -0.930 0.000 2.353 15 H HA -0.181 4.375 4.556 0.000 0.000 0.298 15 H C 1.258 176.455 175.328 -0.219 0.000 1.103 15 H CA 1.505 57.230 56.048 -0.538 0.000 1.293 15 H CB -0.457 29.084 29.762 -0.370 0.000 1.372 15 H HN 0.445 nan 8.280 nan 0.000 0.501 16 R N 0.271 120.240 120.500 -0.885 0.000 2.112 16 R HA -0.119 4.221 4.340 0.000 0.000 0.242 16 R C 2.752 178.899 176.300 -0.256 0.000 1.137 16 R CA 1.570 57.336 56.100 -0.557 0.000 0.944 16 R CB -0.277 29.755 30.300 -0.446 0.000 0.857 16 R HN 0.224 nan 8.270 nan 0.000 0.435 17 L N 0.552 121.662 121.223 -0.188 0.000 2.005 17 L HA -0.140 4.200 4.340 0.000 0.000 0.207 17 L C 2.403 179.223 176.870 -0.082 0.000 1.072 17 L CA 1.486 56.264 54.840 -0.103 0.000 0.744 17 L CB -0.757 41.264 42.059 -0.064 0.000 0.895 17 L HN 0.182 nan 8.230 nan 0.000 0.433 18 I N 0.354 120.876 120.570 -0.079 0.000 2.264 18 I HA -0.307 3.863 4.170 0.000 0.000 0.248 18 I C 2.047 178.143 176.117 -0.035 0.000 1.111 18 I CA 1.393 62.669 61.300 -0.040 0.000 1.382 18 I CB -0.264 37.732 38.000 -0.006 0.000 1.060 18 I HN 0.262 nan 8.210 nan 0.000 0.418 19 D N -0.026 120.342 120.400 -0.054 0.000 2.149 19 D HA -0.213 4.427 4.640 0.000 0.000 0.198 19 D C 2.187 178.466 176.300 -0.035 0.000 0.990 19 D CA 1.221 55.199 54.000 -0.035 0.000 0.839 19 D CB -0.181 40.591 40.800 -0.047 0.000 0.948 19 D HN 0.525 nan 8.370 nan 0.000 0.460 20 Q N 0.084 119.854 119.800 -0.049 0.000 2.020 20 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 20 Q C 2.278 178.261 176.000 -0.029 0.000 0.974 20 Q CA 1.154 56.934 55.803 -0.039 0.000 0.829 20 Q CB -0.152 28.558 28.738 -0.047 0.000 0.894 20 Q HN 0.201 nan 8.270 nan 0.000 0.433 21 A N 0.456 123.258 122.820 -0.031 0.000 2.032 21 A HA -0.210 4.110 4.320 0.000 0.000 0.221 21 A C 2.095 179.669 177.584 -0.017 0.000 1.165 21 A CA 1.995 54.018 52.037 -0.024 0.000 0.645 21 A CB -0.672 18.312 19.000 -0.027 0.000 0.807 21 A HN 0.338 nan 8.150 nan 0.000 0.453 22 T N -0.363 114.183 114.554 -0.014 0.000 2.814 22 T HA 0.181 4.531 4.350 0.000 0.000 0.254 22 T C 2.326 177.022 174.700 -0.007 0.000 1.037 22 T CA 1.100 63.196 62.100 -0.007 0.000 1.143 22 T CB -0.479 68.388 68.868 -0.001 0.000 0.866 22 T HN 0.581 nan 8.240 nan 0.000 0.431 23 A N 1.613 124.427 122.820 -0.009 0.000 1.986 23 A HA -0.206 4.114 4.320 0.000 0.000 0.220 23 A C 2.162 179.741 177.584 -0.009 0.000 1.171 23 A CA 1.843 53.875 52.037 -0.008 0.000 0.640 23 A CB -0.555 18.438 19.000 -0.011 0.000 0.811 23 A HN 0.575 nan 8.150 nan 0.000 0.451 24 E N -0.541 119.652 120.200 -0.011 0.000 2.016 24 E HA -0.077 4.273 4.350 0.000 0.000 0.190 24 E C 1.941 178.536 176.600 -0.008 0.000 0.985 24 E CA 1.007 57.401 56.400 -0.010 0.000 0.802 24 E CB -0.255 29.437 29.700 -0.013 0.000 0.762 24 E HN 0.667 nan 8.360 nan 0.000 0.448 25 I N 0.981 121.546 120.570 -0.008 0.000 2.185 25 I HA -0.314 3.856 4.170 0.000 0.000 0.246 25 I C 2.371 178.486 176.117 -0.004 0.000 1.088 25 I CA 0.976 62.272 61.300 -0.006 0.000 1.347 25 I CB -0.326 37.671 38.000 -0.006 0.000 1.041 25 I HN 0.023 nan 8.210 nan 0.000 0.415 26 V N 0.558 120.470 119.914 -0.004 0.000 2.307 26 V HA -0.291 3.829 4.120 0.000 0.000 0.245 26 V C 2.492 178.585 176.094 -0.002 0.000 1.045 26 V CA 2.182 64.480 62.300 -0.002 0.000 1.024 26 V CB -0.689 31.133 31.823 -0.001 0.000 0.651 26 V HN 0.507 nan 8.190 nan 0.000 0.449 27 E N 0.721 120.919 120.200 -0.003 0.000 2.023 27 E HA -0.295 4.055 4.350 0.000 0.000 0.196 27 E C 2.337 178.935 176.600 -0.004 0.000 1.003 27 E CA 2.418 58.816 56.400 -0.004 0.000 0.809 27 E CB -0.281 29.416 29.700 -0.005 0.000 0.755 27 E HN 0.749 nan 8.360 nan 0.000 0.449 28 T N -1.148 113.403 114.554 -0.004 0.000 2.746 28 T HA -0.064 4.286 4.350 0.000 0.000 0.267 28 T C 2.034 176.732 174.700 -0.003 0.000 1.039 28 T CA 1.551 63.649 62.100 -0.004 0.000 1.142 28 T CB -0.555 68.310 68.868 -0.005 0.000 0.866 28 T HN 0.265 nan 8.240 nan 0.000 0.444 29 A N 2.149 124.968 122.820 -0.003 0.000 2.032 29 A HA -0.122 4.198 4.320 0.000 0.000 0.221 29 A C 2.420 180.003 177.584 -0.002 0.000 1.165 29 A CA 1.764 53.799 52.037 -0.002 0.000 0.645 29 A CB -0.607 18.392 19.000 -0.002 0.000 0.807 29 A HN 0.696 nan 8.150 nan 0.000 0.453 30 K N -0.572 119.827 120.400 -0.002 0.000 2.062 30 K HA -0.079 4.241 4.320 0.000 0.000 0.205 30 K C 1.800 178.400 176.600 -0.001 0.000 1.051 30 K CA 1.318 57.605 56.287 -0.001 0.000 0.941 30 K CB -0.158 32.342 32.500 -0.001 0.000 0.719 30 K HN 0.473 nan 8.250 nan 0.000 0.440 31 R N 0.456 120.955 120.500 -0.002 0.000 2.323 31 R HA -0.002 4.338 4.340 0.000 0.000 0.198 31 R C 1.422 177.721 176.300 -0.002 0.000 0.988 31 R CA 0.710 56.809 56.100 -0.002 0.000 1.041 31 R CB -0.010 30.289 30.300 -0.002 0.000 0.926 31 R HN -0.016 nan 8.270 nan 0.000 0.476 32 T N -0.884 113.669 114.554 -0.002 0.000 3.176 32 T HA 0.290 4.640 4.350 0.000 0.000 0.263 32 T C 1.072 175.771 174.700 -0.001 0.000 1.021 32 T CA 0.637 62.736 62.100 -0.002 0.000 0.905 32 T CB 0.285 69.152 68.868 -0.002 0.000 1.057 32 T HN 0.525 nan 8.240 nan 0.000 0.558 33 G N 1.411 110.211 108.800 -0.001 0.000 2.850 33 G HA2 -0.110 3.850 3.960 0.000 0.000 0.207 33 G HA3 -0.110 3.850 3.960 0.000 0.000 0.207 33 G C 0.639 175.539 174.900 -0.001 0.000 1.302 33 G CA -0.211 44.889 45.100 -0.001 0.000 0.832 33 G HN 1.021 nan 8.290 nan 0.000 0.543 34 A N 0.903 123.723 122.820 -0.001 0.000 2.614 34 A HA 0.407 4.727 4.320 0.000 0.000 0.231 34 A C 1.453 179.037 177.584 0.000 0.000 1.076 34 A CA 2.053 54.090 52.037 -0.000 0.000 0.767 34 A CB 0.023 19.023 19.000 -0.000 0.000 1.012 34 A HN 1.602 nan 8.150 nan 0.000 0.512 35 Q N 0.212 120.012 119.800 0.000 0.000 2.378 35 Q HA 0.425 4.765 4.340 0.000 0.000 0.229 35 Q C -0.138 175.863 176.000 0.001 0.000 0.882 35 Q CA 0.376 56.179 55.803 0.001 0.000 0.936 35 Q CB -0.063 28.676 28.738 0.001 0.000 1.092 35 Q HN 1.040 nan 8.270 nan 0.000 0.535 36 V N 1.508 121.423 119.914 0.001 0.000 3.553 36 V HA -0.229 3.891 4.120 0.000 0.000 0.508 36 V C 0.424 176.520 176.094 0.002 0.000 0.682 36 V CA 0.871 63.172 62.300 0.002 0.000 2.060 36 V CB -0.515 31.308 31.823 0.002 0.000 2.485 36 V HN 0.571 nan 8.190 nan 0.000 0.510 37 R N 2.264 122.765 120.500 0.003 0.000 2.310 37 R HA 0.445 4.785 4.340 0.000 0.000 0.202 37 R C 0.766 177.069 176.300 0.005 0.000 0.933 37 R CA 1.494 57.596 56.100 0.004 0.000 1.054 37 R CB 0.072 30.374 30.300 0.004 0.000 0.985 37 R HN 2.522 nan 8.270 nan 0.000 0.489 38 G N 0.829 109.632 108.800 0.005 0.000 2.895 38 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 38 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 38 G C -2.747 172.158 174.900 0.008 0.000 1.108 38 G CA -0.566 44.538 45.100 0.006 0.000 0.761 38 G HN 0.108 nan 8.290 nan 0.000 0.611 39 P HA 0.430 nan 4.420 nan 0.000 0.276 39 P C 0.117 177.426 177.300 0.015 0.000 1.253 39 P CA 0.022 63.129 63.100 0.012 0.000 0.766 39 P CB 0.646 32.353 31.700 0.011 0.000 0.845 40 I N 6.551 127.131 120.570 0.017 0.000 2.460 40 I HA 0.268 4.438 4.170 0.000 0.000 0.298 40 I C -1.053 175.080 176.117 0.027 0.000 0.989 40 I CA -2.732 58.580 61.300 0.020 0.000 1.173 40 I CB 2.279 40.289 38.000 0.017 0.000 1.338 40 I HN 0.178 nan 8.210 nan 0.000 0.456 41 P HA 0.029 nan 4.420 nan 0.000 0.215 41 P C -0.011 177.316 177.300 0.045 0.000 1.160 41 P CA 0.585 63.712 63.100 0.044 0.000 0.869 41 P CB 0.594 32.319 31.700 0.043 0.000 0.782 42 L N -1.810 119.433 121.223 0.033 0.000 0.585 42 L HA -0.117 4.223 4.340 0.000 0.000 0.356 42 L C -2.129 174.758 176.870 0.029 0.000 0.995 42 L CA -0.025 54.831 54.840 0.027 0.000 1.223 42 L CB -2.664 39.411 42.059 0.027 0.000 0.010 42 L HN 0.176 nan 8.230 nan 0.000 0.091 43 P HA 0.113 nan 4.420 nan 0.000 0.270 43 P C -0.623 176.683 177.300 0.009 0.000 1.227 43 P CA -0.060 63.047 63.100 0.010 0.000 0.788 43 P CB 0.372 32.073 31.700 0.003 0.000 0.926 44 T N 2.525 117.072 114.554 -0.012 0.000 3.053 44 T HA 0.219 4.569 4.350 0.000 0.000 0.363 44 T C 0.271 174.936 174.700 -0.059 0.000 1.239 44 T CA -0.636 61.436 62.100 -0.047 0.000 1.071 44 T CB 0.033 68.835 68.868 -0.109 0.000 1.089 44 T HN 0.212 nan 8.240 nan 0.000 0.527 45 R N 3.504 123.985 120.500 -0.032 0.000 2.480 45 R HA 0.067 4.407 4.340 0.000 0.000 0.303 45 R C 0.380 176.654 176.300 -0.044 0.000 0.985 45 R CA 0.202 56.285 56.100 -0.028 0.000 1.051 45 R CB 0.161 30.459 30.300 -0.004 0.000 0.935 45 R HN 0.649 nan 8.270 nan 0.000 0.410 46 K N 1.419 121.784 120.400 -0.059 0.000 2.449 46 K HA 0.326 4.646 4.320 0.000 0.000 0.257 46 K C -0.707 175.840 176.600 -0.089 0.000 0.989 46 K CA -0.773 55.473 56.287 -0.068 0.000 0.916 46 K CB 1.582 34.039 32.500 -0.072 0.000 1.136 46 K HN 0.175 nan 8.250 nan 0.000 0.439 47 E N 2.795 122.940 120.200 -0.091 0.000 2.290 47 E HA 0.116 4.466 4.350 0.000 0.000 0.277 47 E C -0.679 175.715 176.600 -0.343 0.000 1.035 47 E CA 0.005 56.267 56.400 -0.230 0.000 0.873 47 E CB 0.687 30.294 29.700 -0.153 0.000 1.029 47 E HN 0.369 nan 8.360 nan 0.000 0.419 48 R N 2.940 123.134 120.500 -0.511 0.000 2.732 48 R HA 0.554 4.894 4.340 0.000 0.000 0.278 48 R C -0.863 175.024 176.300 -0.688 0.000 0.976 48 R CA -0.763 55.114 56.100 -0.372 0.000 0.963 48 R CB 1.159 31.359 30.300 -0.166 0.000 1.150 48 R HN 0.379 nan 8.270 nan 0.000 0.478 49 F N -0.675 119.283 119.950 0.014 0.000 2.565 49 F HA 0.383 4.910 4.527 0.000 0.000 0.313 49 F C -0.009 175.732 175.800 -0.098 0.000 1.091 49 F CA -0.771 57.224 58.000 -0.008 0.000 0.915 49 F CB 2.468 41.504 39.000 0.061 0.000 1.208 49 F HN 0.219 nan 8.300 nan 0.000 0.453 50 T N 2.505 117.098 114.554 0.065 0.000 2.812 50 T HA 0.623 4.973 4.350 0.000 0.000 0.282 50 T C -1.351 173.318 174.700 -0.052 0.000 0.990 50 T CA -0.663 61.407 62.100 -0.051 0.000 0.960 50 T CB 1.580 70.421 68.868 -0.044 0.000 0.948 50 T HN 0.576 nan 8.240 nan 0.000 0.438 51 V N 4.842 124.674 119.914 -0.137 0.000 2.808 51 V HA 0.556 4.676 4.120 0.000 0.000 0.308 51 V C -1.259 174.780 176.094 -0.091 0.000 1.099 51 V CA -1.139 61.106 62.300 -0.092 0.000 0.920 51 V CB 1.664 33.439 31.823 -0.080 0.000 1.014 51 V HN 0.762 nan 8.190 nan 0.000 0.425 52 L N 6.235 127.430 121.223 -0.046 0.000 2.534 52 L HA 0.201 4.541 4.340 0.000 0.000 0.271 52 L C 1.313 178.168 176.870 -0.024 0.000 1.178 52 L CA 1.059 55.878 54.840 -0.034 0.000 0.907 52 L CB 0.530 42.578 42.059 -0.020 0.000 1.164 52 L HN 0.770 nan 8.230 nan 0.000 0.482 53 I N 0.967 121.521 120.570 -0.026 0.000 2.546 53 I HA -0.082 4.088 4.170 0.000 0.000 0.255 53 I C 1.117 177.240 176.117 0.011 0.000 1.163 53 I CA 0.505 61.801 61.300 -0.006 0.000 1.457 53 I CB 0.351 38.347 38.000 -0.008 0.000 1.092 53 I HN 0.633 nan 8.210 nan 0.000 0.434 54 S N 1.972 117.678 115.700 0.010 0.000 2.462 54 S HA 0.437 4.907 4.470 0.000 0.000 0.294 54 S C -2.361 172.260 174.600 0.034 0.000 1.144 54 S CA -1.591 56.623 58.200 0.023 0.000 1.088 54 S CB 1.040 64.254 63.200 0.023 0.000 1.009 54 S HN 0.077 nan 8.310 nan 0.000 0.484 55 P HA 0.241 nan 4.420 nan 0.000 0.281 55 P C -0.740 176.646 177.300 0.144 0.000 1.252 55 P CA 0.297 63.440 63.100 0.072 0.000 0.778 55 P CB 0.053 31.789 31.700 0.059 0.000 0.895 56 H N 0.722 119.793 119.070 0.000 0.000 4.103 56 H HA -0.155 4.401 4.556 0.000 0.000 0.284 56 H C 0.117 175.444 175.328 -0.001 0.000 0.687 56 H CA 0.910 56.958 56.048 -0.000 0.000 0.806 56 H CB -0.753 29.009 29.762 0.000 0.000 1.259 56 H HN 0.448 nan 8.280 nan 0.000 0.315 57 V N 3.955 123.752 119.914 -0.195 0.000 3.859 57 V HA -0.374 3.746 4.120 0.000 0.000 0.548 57 V C 0.115 176.198 176.094 -0.018 0.000 0.687 57 V CA 1.247 63.497 62.300 -0.083 0.000 2.116 57 V CB -0.195 31.647 31.823 0.032 0.000 2.502 57 V HN 1.651 nan 8.190 nan 0.000 0.523 58 N N -0.140 118.553 118.700 -0.010 0.000 2.522 58 N HA -0.166 4.574 4.740 0.000 0.000 0.281 58 N C 0.442 175.942 175.510 -0.016 0.000 1.267 58 N CA 1.374 54.421 53.050 -0.005 0.000 0.675 58 N CB -0.672 37.820 38.487 0.009 0.000 0.890 58 N HN 0.974 nan 8.380 nan 0.000 0.542 59 K N -0.173 120.214 120.400 -0.022 0.000 2.137 59 K HA 0.026 4.346 4.320 0.000 0.000 0.202 59 K C 0.742 177.328 176.600 -0.023 0.000 1.052 59 K CA 1.183 57.455 56.287 -0.025 0.000 0.961 59 K CB 0.073 32.556 32.500 -0.027 0.000 0.741 59 K HN 0.078 nan 8.250 nan 0.000 0.452 60 D N 1.448 121.837 120.400 -0.018 0.000 2.384 60 D HA -0.027 4.613 4.640 0.000 0.000 0.222 60 D C 1.528 177.817 176.300 -0.019 0.000 0.976 60 D CA 0.927 54.916 54.000 -0.018 0.000 0.915 60 D CB 0.076 40.868 40.800 -0.013 0.000 0.896 60 D HN 0.456 nan 8.370 nan 0.000 0.523 61 A N 0.842 123.651 122.820 -0.019 0.000 1.823 61 A HA -0.084 4.236 4.320 0.000 0.000 0.214 61 A C 0.993 178.557 177.584 -0.034 0.000 1.227 61 A CA 0.917 52.943 52.037 -0.020 0.000 0.616 61 A CB -0.016 18.976 19.000 -0.014 0.000 0.874 61 A HN 0.108 nan 8.150 nan 0.000 0.455 62 R N -1.206 119.267 120.500 -0.045 0.000 3.565 62 R HA -0.170 4.170 4.340 0.000 0.000 0.593 62 R C -1.099 175.138 176.300 -0.105 0.000 0.241 62 R CA 1.301 57.358 56.100 -0.072 0.000 1.829 62 R CB -1.468 28.794 30.300 -0.064 0.000 0.936 62 R HN 0.767 nan 8.270 nan 0.000 0.596 63 D N -0.216 120.078 120.400 -0.178 0.000 2.711 63 D HA 0.120 4.760 4.640 0.000 0.000 0.204 63 D C -1.303 174.742 176.300 -0.425 0.000 1.257 63 D CA -0.299 53.535 54.000 -0.275 0.000 0.808 63 D CB 0.864 41.466 40.800 -0.330 0.000 1.780 63 D HN 0.275 nan 8.370 nan 0.000 0.537 64 Q N 2.746 122.381 119.800 -0.275 0.000 2.278 64 Q HA 0.402 4.742 4.340 0.000 0.000 0.257 64 Q C -0.671 175.312 176.000 -0.029 0.000 0.928 64 Q CA -0.295 55.409 55.803 -0.165 0.000 0.932 64 Q CB 1.758 30.470 28.738 -0.043 0.000 1.221 64 Q HN 0.514 nan 8.270 nan 0.000 0.434 65 Y N 0.523 120.897 120.300 0.123 0.000 2.562 65 Y HA 0.453 5.003 4.550 0.000 0.000 0.343 65 Y C 0.225 176.260 175.900 0.224 0.000 1.025 65 Y CA -1.084 57.101 58.100 0.142 0.000 1.082 65 Y CB 2.446 40.974 38.460 0.113 0.000 1.264 65 Y HN 0.615 nan 8.280 nan 0.000 0.478 66 E N 1.073 121.475 120.200 0.337 0.000 2.375 66 E HA 0.500 4.850 4.350 0.000 0.000 0.280 66 E C -2.144 174.525 176.600 0.115 0.000 0.972 66 E CA -0.776 55.754 56.400 0.217 0.000 0.782 66 E CB 2.065 31.821 29.700 0.092 0.000 1.229 66 E HN 0.605 nan 8.360 nan 0.000 0.439 67 I N 2.651 123.268 120.570 0.079 0.000 2.464 67 I HA 0.331 4.501 4.170 0.000 0.000 0.277 67 I C -0.286 175.777 176.117 -0.090 0.000 1.040 67 I CA -0.752 60.497 61.300 -0.085 0.000 1.153 67 I CB 1.237 39.128 38.000 -0.181 0.000 1.274 67 I HN 0.360 nan 8.210 nan 0.000 0.469 68 R N 4.032 124.480 120.500 -0.087 0.000 2.309 68 R HA 0.224 4.564 4.340 0.000 0.000 0.331 68 R C -0.317 175.873 176.300 -0.184 0.000 1.116 68 R CA -0.064 55.931 56.100 -0.175 0.000 0.970 68 R CB 0.245 30.402 30.300 -0.238 0.000 1.024 68 R HN 0.419 nan 8.270 nan 0.000 0.472 69 T N 4.545 119.064 114.554 -0.059 0.000 2.875 69 T HA 0.146 4.496 4.350 0.000 0.000 0.307 69 T C 0.232 174.934 174.700 0.003 0.000 1.013 69 T CA -0.515 61.675 62.100 0.151 0.000 0.970 69 T CB -0.075 68.933 68.868 0.233 0.000 0.986 69 T HN 0.411 nan 8.240 nan 0.000 0.536 70 H N 2.889 122.051 119.070 0.154 0.000 2.581 70 H HA 0.702 5.258 4.556 0.000 0.000 0.369 70 H C 0.380 175.749 175.328 0.069 0.000 1.351 70 H CA -0.671 55.438 56.048 0.100 0.000 1.434 70 H CB 1.029 30.860 29.762 0.115 0.000 1.558 70 H HN 0.530 nan 8.280 nan 0.000 0.608 71 L N -1.698 119.637 121.223 0.187 0.000 2.866 71 L HA 0.599 4.939 4.340 0.000 0.000 0.262 71 L C -1.720 175.196 176.870 0.077 0.000 0.986 71 L CA -1.187 53.714 54.840 0.101 0.000 0.925 71 L CB 2.327 44.426 42.059 0.067 0.000 1.484 71 L HN 0.372 nan 8.230 nan 0.000 0.414 72 R N 1.813 122.342 120.500 0.049 0.000 2.795 72 R HA 0.500 4.840 4.340 0.000 0.000 0.275 72 R C -0.088 176.226 176.300 0.024 0.000 0.981 72 R CA -0.763 55.359 56.100 0.036 0.000 0.917 72 R CB 2.120 32.437 30.300 0.028 0.000 1.202 72 R HN 0.808 nan 8.270 nan 0.000 0.469 73 L N 1.498 122.733 121.223 0.020 0.000 2.269 73 L HA 0.030 4.370 4.340 0.000 0.000 0.200 73 L C 1.024 177.900 176.870 0.010 0.000 1.069 73 L CA 1.445 56.294 54.840 0.015 0.000 0.804 73 L CB -0.293 41.774 42.059 0.014 0.000 0.987 73 L HN 0.522 nan 8.230 nan 0.000 0.468 74 V N -0.057 119.863 119.914 0.010 0.000 0.673 74 V HA -0.419 3.701 4.120 0.000 0.000 0.092 74 V C 0.580 176.677 176.094 0.006 0.000 1.045 74 V CA 1.869 64.173 62.300 0.007 0.000 3.154 74 V CB -1.609 30.217 31.823 0.005 0.000 0.336 74 V HN 0.898 nan 8.190 nan 0.000 0.309 75 D N 0.972 121.374 120.400 0.004 0.000 5.581 75 D HA -0.159 4.481 4.640 0.000 0.000 0.244 75 D C -0.778 175.523 176.300 0.003 0.000 1.377 75 D CA 1.074 55.077 54.000 0.003 0.000 1.413 75 D CB -0.341 40.461 40.800 0.004 0.000 0.741 75 D HN 1.272 nan 8.370 nan 0.000 0.393 76 I N 0.763 121.334 120.570 0.002 0.000 2.648 76 I HA 0.693 4.863 4.170 0.000 0.000 0.304 76 I C 0.450 176.567 176.117 0.001 0.000 1.009 76 I CA -0.847 60.453 61.300 0.001 0.000 1.114 76 I CB 1.611 39.611 38.000 0.001 0.000 1.293 76 I HN 0.122 nan 8.210 nan 0.000 0.449 77 V N 1.329 121.244 119.914 0.001 0.000 3.503 77 V HA 0.470 4.590 4.120 0.000 0.000 0.294 77 V C -0.193 175.901 176.094 0.001 0.000 1.102 77 V CA -0.948 61.353 62.300 0.001 0.000 0.979 77 V CB 0.294 32.118 31.823 0.001 0.000 1.240 77 V HN 0.909 nan 8.190 nan 0.000 0.444 78 E N 0.370 120.570 120.200 0.001 0.000 2.369 78 E HA -0.143 4.207 4.350 0.000 0.000 0.165 78 E C -2.269 174.331 176.600 -0.000 0.000 1.622 78 E CA 0.532 56.933 56.400 0.000 0.000 0.660 78 E CB -1.503 28.198 29.700 0.000 0.000 1.085 78 E HN 0.629 nan 8.360 nan 0.000 0.346 79 P HA -0.063 nan 4.420 nan 0.000 0.235 79 P C -0.407 176.892 177.300 -0.001 0.000 1.670 79 P CA 0.070 63.170 63.100 -0.000 0.000 1.017 79 P CB -0.053 31.646 31.700 -0.000 0.000 1.945 80 T N 1.468 116.022 114.554 -0.001 0.000 2.939 80 T HA -0.082 4.268 4.350 0.000 0.000 0.319 80 T C 1.543 176.242 174.700 -0.001 0.000 1.082 80 T CA 0.057 62.156 62.100 -0.001 0.000 1.133 80 T CB 0.851 69.719 68.868 -0.001 0.000 1.019 80 T HN 0.376 nan 8.240 nan 0.000 0.548 81 E N 2.940 123.140 120.200 -0.001 0.000 2.049 81 E HA -0.233 4.117 4.350 0.000 0.000 0.198 81 E C 1.734 178.333 176.600 -0.002 0.000 1.007 81 E CA 1.734 58.133 56.400 -0.001 0.000 0.809 81 E CB -0.069 29.631 29.700 -0.001 0.000 0.749 81 E HN 0.617 nan 8.360 nan 0.000 0.450 82 K N -0.266 120.133 120.400 -0.002 0.000 2.103 82 K HA -0.101 4.219 4.320 0.000 0.000 0.207 82 K C 2.338 178.937 176.600 -0.002 0.000 1.048 82 K CA 1.816 58.102 56.287 -0.002 0.000 0.930 82 K CB -0.277 32.222 32.500 -0.002 0.000 0.716 82 K HN 0.172 nan 8.250 nan 0.000 0.444 83 T N 1.299 115.852 114.554 -0.002 0.000 2.665 83 T HA -0.158 4.192 4.350 0.000 0.000 0.268 83 T C 2.066 176.764 174.700 -0.002 0.000 1.035 83 T CA 1.639 63.737 62.100 -0.002 0.000 1.151 83 T CB -0.363 68.504 68.868 -0.002 0.000 0.862 83 T HN -0.037 nan 8.240 nan 0.000 0.438 84 V N 3.175 123.088 119.914 -0.002 0.000 2.233 84 V HA -0.230 3.890 4.120 0.000 0.000 0.247 84 V C 2.530 178.622 176.094 -0.003 0.000 1.050 84 V CA 2.152 64.451 62.300 -0.002 0.000 1.010 84 V CB -0.822 31.000 31.823 -0.002 0.000 0.637 84 V HN 0.618 nan 8.190 nan 0.000 0.444 85 D N 1.468 121.866 120.400 -0.003 0.000 2.104 85 D HA -0.204 4.436 4.640 0.000 0.000 0.194 85 D C 2.141 178.439 176.300 -0.004 0.000 0.994 85 D CA 1.613 55.611 54.000 -0.003 0.000 0.830 85 D CB -0.518 40.280 40.800 -0.003 0.000 0.959 85 D HN 0.469 nan 8.370 nan 0.000 0.452 86 A N 0.462 123.280 122.820 -0.004 0.000 2.093 86 A HA -0.162 4.158 4.320 0.000 0.000 0.222 86 A C 2.190 179.771 177.584 -0.005 0.000 1.162 86 A CA 1.094 53.129 52.037 -0.004 0.000 0.655 86 A CB -0.508 18.490 19.000 -0.003 0.000 0.805 86 A HN 0.142 nan 8.150 nan 0.000 0.461 87 L N -2.291 118.929 121.223 -0.005 0.000 2.202 87 L HA 0.083 4.423 4.340 0.000 0.000 0.205 87 L C 2.335 179.201 176.870 -0.006 0.000 1.083 87 L CA 1.350 56.187 54.840 -0.006 0.000 0.790 87 L CB -0.598 41.458 42.059 -0.005 0.000 0.942 87 L HN 0.236 nan 8.230 nan 0.000 0.452 88 M N -1.124 118.472 119.600 -0.006 0.000 2.279 88 M HA -0.135 4.345 4.480 0.000 0.000 0.264 88 M C 2.260 178.557 176.300 -0.006 0.000 1.062 88 M CA 1.217 56.514 55.300 -0.006 0.000 1.099 88 M CB -0.521 32.077 32.600 -0.005 0.000 1.394 88 M HN 0.012 nan 8.290 nan 0.000 0.426 89 R N 0.308 120.804 120.500 -0.006 0.000 2.062 89 R HA 0.100 4.440 4.340 0.000 0.000 0.226 89 R C 0.164 176.460 176.300 -0.007 0.000 1.125 89 R CA 0.723 56.819 56.100 -0.006 0.000 0.966 89 R CB -0.447 29.849 30.300 -0.005 0.000 0.861 89 R HN 0.287 nan 8.270 nan 0.000 0.433 90 L N 2.330 123.548 121.223 -0.007 0.000 2.315 90 L HA 0.311 4.651 4.340 0.000 0.000 0.283 90 L C -1.813 175.051 176.870 -0.010 0.000 1.089 90 L CA 0.015 54.850 54.840 -0.009 0.000 0.833 90 L CB 0.720 42.775 42.059 -0.008 0.000 1.170 90 L HN 0.438 nan 8.230 nan 0.000 0.442 91 D N 5.733 126.127 120.400 -0.011 0.000 2.734 91 D HA 0.584 5.224 4.640 0.000 0.000 0.224 91 D C -0.918 175.374 176.300 -0.014 0.000 1.222 91 D CA -0.641 53.351 54.000 -0.013 0.000 0.761 91 D CB 0.731 41.524 40.800 -0.013 0.000 1.569 91 D HN 0.485 nan 8.370 nan 0.000 0.477 92 L N -3.078 118.135 121.223 -0.017 0.000 2.741 92 L HA 0.880 5.220 4.340 0.000 0.000 0.285 92 L C -0.807 176.049 176.870 -0.022 0.000 0.846 92 L CA -0.775 54.054 54.840 -0.018 0.000 1.101 92 L CB -0.015 42.034 42.059 -0.017 0.000 1.649 92 L HN 1.353 nan 8.230 nan 0.000 0.341 93 A N 0.139 122.945 122.820 -0.023 0.000 1.786 93 A HA 0.105 4.425 4.320 0.000 0.000 0.237 93 A C 1.215 178.781 177.584 -0.031 0.000 1.309 93 A CA 1.059 53.079 52.037 -0.027 0.000 0.713 93 A CB -1.634 17.347 19.000 -0.032 0.000 1.194 93 A HN 2.127 nan 8.150 nan 0.000 0.252 94 A N 1.691 124.495 122.820 -0.026 0.000 2.248 94 A HA 0.314 4.634 4.320 0.000 0.000 0.210 94 A C 2.103 179.664 177.584 -0.039 0.000 1.174 94 A CA 2.131 54.151 52.037 -0.028 0.000 0.750 94 A CB -0.521 18.468 19.000 -0.018 0.000 0.780 94 A HN 2.082 nan 8.150 nan 0.000 0.478 95 G N -0.233 108.540 108.800 -0.044 0.000 2.486 95 G HA2 0.250 4.210 3.960 0.000 0.000 0.210 95 G HA3 0.250 4.210 3.960 0.000 0.000 0.210 95 G C 0.919 175.751 174.900 -0.115 0.000 1.168 95 G CA 0.663 45.724 45.100 -0.065 0.000 0.820 95 G HN 0.798 nan 8.290 nan 0.000 0.544 96 V N -1.062 118.800 119.914 -0.087 0.000 3.625 96 V HA 0.308 4.428 4.120 0.000 0.000 0.302 96 V C -0.420 175.613 176.094 -0.102 0.000 1.112 96 V CA -0.394 61.850 62.300 -0.093 0.000 1.173 96 V CB 1.204 32.993 31.823 -0.057 0.000 1.096 96 V HN 0.219 nan 8.190 nan 0.000 0.486 97 D N 0.748 121.092 120.400 -0.092 0.000 2.686 97 D HA 0.455 5.095 4.640 0.000 0.000 0.249 97 D C -0.808 175.464 176.300 -0.047 0.000 1.260 97 D CA -0.324 53.629 54.000 -0.078 0.000 0.910 97 D CB 2.043 42.781 40.800 -0.104 0.000 1.323 97 D HN 0.876 nan 8.370 nan 0.000 0.561 98 V N 1.663 121.556 119.914 -0.035 0.000 2.532 98 V HA 0.646 4.766 4.120 0.000 0.000 0.295 98 V C -0.431 175.652 176.094 -0.018 0.000 1.041 98 V CA -0.473 61.814 62.300 -0.023 0.000 0.926 98 V CB 1.775 33.587 31.823 -0.019 0.000 0.992 98 V HN 0.539 nan 8.190 nan 0.000 0.457 99 Q N 4.952 124.745 119.800 -0.011 0.000 2.878 99 Q HA 0.397 4.737 4.340 0.000 0.000 0.232 99 Q C -1.157 174.840 176.000 -0.004 0.000 0.893 99 Q CA -0.354 55.445 55.803 -0.008 0.000 0.742 99 Q CB 1.678 30.413 28.738 -0.006 0.000 1.354 99 Q HN 1.046 nan 8.270 nan 0.000 0.466 100 I N 0.001 120.568 120.570 -0.004 0.000 2.325 100 I HA 0.668 4.838 4.170 0.000 0.000 0.291 100 I C -0.339 175.777 176.117 -0.002 0.000 1.019 100 I CA -0.261 61.038 61.300 -0.003 0.000 1.302 100 I CB 1.469 39.467 38.000 -0.003 0.000 1.401 100 I HN 0.173 nan 8.210 nan 0.000 0.485 101 S N 5.459 121.158 115.700 -0.000 0.000 2.638 101 S HA 0.628 5.098 4.470 0.000 0.000 0.274 101 S C -0.203 174.398 174.600 0.001 0.000 1.157 101 S CA -0.943 57.257 58.200 0.000 0.000 0.826 101 S CB 1.748 64.948 63.200 0.001 0.000 1.139 101 S HN 0.575 nan 8.310 nan 0.000 0.474 102 L N 0.000 121.224 121.223 0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502