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 2qak_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIAVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLM TQIGCTLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 2.268 122.084 119.800 0.028 0.000 2.278 2 Q HA 0.629 4.969 4.340 0.000 0.000 0.257 2 Q C -0.950 175.072 176.000 0.037 0.000 0.928 2 Q CA -0.558 55.264 55.803 0.032 0.000 0.932 2 Q CB 0.897 29.659 28.738 0.040 0.000 1.221 2 Q HN 0.434 nan 8.270 nan 0.000 0.434 3 I N 3.899 124.489 120.570 0.033 0.000 2.389 3 I HA 0.262 4.432 4.170 0.000 0.000 0.288 3 I C 0.485 176.631 176.117 0.048 0.000 0.999 3 I CA -0.721 60.603 61.300 0.039 0.000 1.129 3 I CB 1.799 39.811 38.000 0.020 0.000 1.288 3 I HN 0.700 nan 8.210 nan 0.000 0.444 4 T N 3.367 117.974 114.554 0.087 0.000 2.824 4 T HA 0.518 4.868 4.350 0.000 0.000 0.277 4 T C 0.393 175.104 174.700 0.019 0.000 0.975 4 T CA -0.590 61.567 62.100 0.095 0.000 0.966 4 T CB 1.350 70.395 68.868 0.295 0.000 1.054 4 T HN 0.489 nan 8.240 nan 0.000 0.533 5 L N -0.522 120.605 121.223 -0.161 0.000 3.066 5 L HA 0.341 4.681 4.340 0.000 0.000 0.265 5 L C 1.020 177.737 176.870 -0.256 0.000 1.232 5 L CA -0.565 54.155 54.840 -0.199 0.000 1.031 5 L CB -0.140 41.785 42.059 -0.222 0.000 1.379 5 L HN 0.742 nan 8.230 nan 0.000 0.563 6 W N 0.487 121.783 121.300 -0.007 0.000 2.402 6 W HA -0.060 4.600 4.660 0.000 0.000 0.286 6 W C 1.260 177.774 176.519 -0.007 0.000 1.221 6 W CA 0.297 57.637 57.345 -0.007 0.000 1.257 6 W CB -0.031 29.426 29.460 -0.005 0.000 1.120 6 W HN 0.163 nan 8.180 nan 0.000 0.551 7 Q N -1.015 118.895 119.800 0.182 0.000 2.445 7 Q HA 0.384 4.724 4.340 0.000 0.000 0.281 7 Q C -0.164 175.862 176.000 0.044 0.000 1.101 7 Q CA -0.940 54.921 55.803 0.097 0.000 0.833 7 Q CB 1.147 29.940 28.738 0.092 0.000 1.416 7 Q HN -0.147 nan 8.270 nan 0.000 0.451 8 R N 1.878 122.393 120.500 0.026 0.000 2.537 8 R HA 0.052 4.392 4.340 0.000 0.000 0.281 8 R C -1.893 174.414 176.300 0.012 0.000 0.988 8 R CA -0.766 55.340 56.100 0.009 0.000 1.077 8 R CB -0.047 30.256 30.300 0.006 0.000 0.932 8 R HN 0.353 nan 8.270 nan 0.000 0.409 9 P HA 0.079 nan 4.420 nan 0.000 0.231 9 P C -0.665 176.637 177.300 0.003 0.000 1.811 9 P CA 0.156 63.258 63.100 0.004 0.000 1.051 9 P CB 0.116 31.812 31.700 -0.006 0.000 1.951 10 L N 2.676 123.905 121.223 0.008 0.000 2.326 10 L HA 0.447 4.787 4.340 0.000 0.000 0.278 10 L C 0.852 177.727 176.870 0.009 0.000 1.092 10 L CA -0.723 54.120 54.840 0.007 0.000 0.810 10 L CB 1.465 43.529 42.059 0.008 0.000 1.153 10 L HN 0.109 nan 8.230 nan 0.000 0.439 11 V N -0.681 119.237 119.914 0.007 0.000 3.102 11 V HA 0.596 4.716 4.120 0.000 0.000 0.312 11 V C -0.121 175.980 176.094 0.011 0.000 1.135 11 V CA -0.709 61.598 62.300 0.011 0.000 1.022 11 V CB 1.843 33.671 31.823 0.009 0.000 1.056 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.935 118.498 114.554 0.016 0.000 2.856 12 T HA 0.688 5.038 4.350 0.000 0.000 0.292 12 T C -0.022 174.687 174.700 0.016 0.000 0.980 12 T CA 0.053 62.161 62.100 0.013 0.000 1.091 12 T CB 0.574 69.451 68.868 0.014 0.000 0.936 12 T HN 0.916 nan 8.240 nan 0.000 0.503 13 I N -0.290 120.285 120.570 0.009 0.000 2.740 13 I HA 0.728 4.898 4.170 0.000 0.000 0.303 13 I C -0.595 175.524 176.117 0.003 0.000 1.044 13 I CA -1.191 60.114 61.300 0.009 0.000 1.064 13 I CB 2.129 40.131 38.000 0.004 0.000 1.249 13 I HN 0.339 nan 8.210 nan 0.000 0.433 14 K N 5.624 126.026 120.400 0.004 0.000 2.358 14 K HA 0.683 5.003 4.320 0.000 0.000 0.260 14 K C -1.821 174.774 176.600 -0.009 0.000 0.956 14 K CA -0.682 55.602 56.287 -0.003 0.000 0.834 14 K CB 2.132 34.632 32.500 -0.001 0.000 1.102 14 K HN 0.841 nan 8.250 nan 0.000 0.431 15 I N 2.117 122.676 120.570 -0.019 0.000 2.692 15 I HA 0.325 4.495 4.170 0.000 0.000 0.293 15 I C 0.387 176.478 176.117 -0.042 0.000 1.200 15 I CA 0.038 61.320 61.300 -0.031 0.000 1.036 15 I CB 1.871 39.847 38.000 -0.040 0.000 1.258 15 I HN 0.861 nan 8.210 nan 0.000 0.421 16 G N 4.592 113.365 108.800 -0.046 0.000 2.321 16 G HA2 -0.133 3.827 3.960 0.000 0.000 0.287 16 G HA3 -0.133 3.827 3.960 0.000 0.000 0.287 16 G C 1.071 175.951 174.900 -0.034 0.000 1.018 16 G CA 0.676 45.746 45.100 -0.049 0.000 0.855 16 G HN 2.142 nan 8.290 nan 0.000 0.507 17 G N -2.209 106.576 108.800 -0.024 0.000 2.179 17 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 17 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 17 G C 0.250 175.140 174.900 -0.018 0.000 0.977 17 G CA 1.138 46.227 45.100 -0.017 0.000 0.641 17 G HN 1.212 nan 8.290 nan 0.000 0.533 18 Q N -0.400 119.386 119.800 -0.022 0.000 2.266 18 Q HA 0.732 5.072 4.340 0.000 0.000 0.261 18 Q C -0.007 175.983 176.000 -0.017 0.000 0.985 18 Q CA -0.814 54.977 55.803 -0.021 0.000 0.873 18 Q CB 1.877 30.598 28.738 -0.028 0.000 1.306 18 Q HN 0.352 nan 8.270 nan 0.000 0.447 19 L N 1.741 122.956 121.223 -0.013 0.000 2.289 19 L HA 0.563 4.903 4.340 0.000 0.000 0.285 19 L C -0.249 176.614 176.870 -0.011 0.000 1.049 19 L CA -0.481 54.353 54.840 -0.010 0.000 0.804 19 L CB 0.740 42.795 42.059 -0.006 0.000 1.195 19 L HN 0.435 nan 8.230 nan 0.000 0.428 20 K N 2.014 122.408 120.400 -0.010 0.000 2.509 20 K HA 0.512 4.832 4.320 0.000 0.000 0.266 20 K C -1.228 175.368 176.600 -0.005 0.000 0.987 20 K CA -0.944 55.337 56.287 -0.010 0.000 0.868 20 K CB 2.658 35.148 32.500 -0.016 0.000 1.421 20 K HN 0.477 nan 8.250 nan 0.000 0.444 21 E N 0.610 120.807 120.200 -0.005 0.000 2.231 21 E HA 0.599 4.949 4.350 0.000 0.000 0.277 21 E C -1.076 175.522 176.600 -0.004 0.000 0.999 21 E CA -0.845 55.554 56.400 -0.002 0.000 0.827 21 E CB 1.868 31.569 29.700 0.000 0.000 1.101 21 E HN 0.562 nan 8.360 nan 0.000 0.393 22 A N 2.299 125.118 122.820 -0.002 0.000 2.539 22 A HA 0.507 4.827 4.320 0.000 0.000 0.296 22 A C -1.576 176.007 177.584 -0.003 0.000 1.073 22 A CA -0.735 51.299 52.037 -0.004 0.000 0.700 22 A CB 1.197 20.194 19.000 -0.004 0.000 1.296 22 A HN 0.491 nan 8.150 nan 0.000 0.405 23 L N 1.809 123.029 121.223 -0.004 0.000 2.276 23 L HA 0.538 4.878 4.340 0.000 0.000 0.286 23 L C -0.677 176.188 176.870 -0.007 0.000 1.061 23 L CA -0.240 54.597 54.840 -0.005 0.000 0.807 23 L CB 0.607 42.662 42.059 -0.007 0.000 1.177 23 L HN 0.602 nan 8.230 nan 0.000 0.429 24 L N 5.206 126.424 121.223 -0.009 0.000 2.433 24 L HA 0.225 4.565 4.340 0.000 0.000 0.275 24 L C -0.361 176.501 176.870 -0.013 0.000 1.128 24 L CA 0.162 54.995 54.840 -0.012 0.000 0.875 24 L CB 0.173 42.222 42.059 -0.016 0.000 1.171 24 L HN 0.621 nan 8.230 nan 0.000 0.463 25 D N 1.974 122.367 120.400 -0.011 0.000 2.375 25 D HA 0.088 4.728 4.640 0.000 0.000 0.259 25 D C 1.178 177.472 176.300 -0.009 0.000 1.235 25 D CA -0.359 53.634 54.000 -0.011 0.000 0.924 25 D CB 1.271 42.066 40.800 -0.008 0.000 1.143 25 D HN 0.581 nan 8.370 nan 0.000 0.529 26 T N -0.489 114.058 114.554 -0.012 0.000 2.929 26 T HA -0.023 4.327 4.350 0.000 0.000 0.271 26 T C 1.716 176.413 174.700 -0.006 0.000 1.085 26 T CA 0.876 62.971 62.100 -0.008 0.000 1.125 26 T CB 0.014 68.878 68.868 -0.008 0.000 0.874 26 T HN 0.288 nan 8.240 nan 0.000 0.494 27 G N 0.621 109.415 108.800 -0.009 0.000 2.985 27 G HA2 0.498 4.458 3.960 0.000 0.000 0.209 27 G HA3 0.498 4.458 3.960 0.000 0.000 0.209 27 G C 0.408 175.307 174.900 -0.002 0.000 1.165 27 G CA 0.021 45.117 45.100 -0.007 0.000 0.776 27 G HN 0.827 nan 8.290 nan 0.000 0.541 28 A N 0.368 123.188 122.820 0.000 0.000 2.288 28 A HA 0.535 4.856 4.320 0.000 0.000 0.320 28 A C 0.620 178.209 177.584 0.008 0.000 1.217 28 A CA -0.511 51.529 52.037 0.005 0.000 0.840 28 A CB 0.891 19.894 19.000 0.004 0.000 1.179 28 A HN 0.045 nan 8.150 nan 0.000 0.504 29 D N 1.068 121.475 120.400 0.012 0.000 2.183 29 D HA -0.040 4.600 4.640 0.000 0.000 0.203 29 D C 0.179 176.489 176.300 0.016 0.000 0.969 29 D CA 1.348 55.356 54.000 0.013 0.000 0.842 29 D CB 0.235 41.044 40.800 0.015 0.000 0.957 29 D HN 0.596 nan 8.370 nan 0.000 0.484 30 N N -0.403 118.308 118.700 0.019 0.000 2.381 30 N HA 0.246 4.987 4.740 0.000 0.000 0.294 30 N C -0.688 174.835 175.510 0.021 0.000 1.216 30 N CA -0.294 52.770 53.050 0.024 0.000 0.803 30 N CB 1.743 40.248 38.487 0.030 0.000 1.372 30 N HN -0.265 nan 8.380 nan 0.000 0.500 31 T N 0.764 115.333 114.554 0.025 0.000 2.767 31 T HA 0.444 4.794 4.350 0.000 0.000 0.288 31 T C -0.190 174.524 174.700 0.024 0.000 0.963 31 T CA -0.395 61.717 62.100 0.020 0.000 1.019 31 T CB 0.651 69.531 68.868 0.020 0.000 0.923 31 T HN 0.144 nan 8.240 nan 0.000 0.468 32 V N 5.570 125.493 119.914 0.015 0.000 2.482 32 V HA 0.478 4.598 4.120 0.000 0.000 0.295 32 V C -0.374 175.721 176.094 0.001 0.000 1.026 32 V CA -0.893 61.416 62.300 0.014 0.000 0.856 32 V CB 1.302 33.133 31.823 0.014 0.000 1.001 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 3.258 124.477 121.223 -0.006 0.000 2.331 33 L HA 0.642 4.982 4.340 0.000 0.000 0.275 33 L C 0.340 177.194 176.870 -0.026 0.000 1.022 33 L CA -1.029 53.799 54.840 -0.021 0.000 0.812 33 L CB 1.828 43.865 42.059 -0.036 0.000 1.257 33 L HN 0.701 nan 8.230 nan 0.000 0.435 34 E N 0.325 120.507 120.200 -0.029 0.000 2.461 34 E HA -0.024 4.326 4.350 0.000 0.000 0.263 34 E C -0.387 176.186 176.600 -0.046 0.000 1.143 34 E CA -0.498 55.883 56.400 -0.033 0.000 0.994 34 E CB 0.143 29.826 29.700 -0.029 0.000 0.973 34 E HN 0.346 nan 8.360 nan 0.000 0.457 35 E N 1.204 121.376 120.200 -0.047 0.000 2.820 35 E HA 0.009 4.359 4.350 0.000 0.000 0.251 35 E C -0.565 175.995 176.600 -0.066 0.000 0.944 35 E CA 0.802 57.166 56.400 -0.058 0.000 0.955 35 E CB -0.156 29.515 29.700 -0.050 0.000 0.904 35 E HN 0.557 nan 8.360 nan 0.000 0.513 36 M N 1.368 120.914 119.600 -0.090 0.000 2.643 36 M HA 0.372 4.852 4.480 0.000 0.000 0.276 36 M C -0.887 175.331 176.300 -0.136 0.000 1.200 36 M CA -0.845 54.395 55.300 -0.100 0.000 0.863 36 M CB 1.645 34.182 32.600 -0.105 0.000 1.711 36 M HN 0.178 nan 8.290 nan 0.000 0.492 37 S N 1.395 117.028 115.700 -0.112 0.000 2.562 37 S HA 0.866 5.336 4.470 0.000 0.000 0.275 37 S C -0.945 173.552 174.600 -0.173 0.000 1.281 37 S CA -0.499 57.638 58.200 -0.105 0.000 1.045 37 S CB 0.513 63.688 63.200 -0.041 0.000 0.962 37 S HN 0.618 nan 8.310 nan 0.000 0.503 38 L N 4.265 125.366 121.223 -0.204 0.000 2.506 38 L HA 0.508 4.848 4.340 0.000 0.000 0.257 38 L C -2.239 174.600 176.870 -0.050 0.000 0.964 38 L CA -1.845 52.807 54.840 -0.313 0.000 0.836 38 L CB 2.597 44.099 42.059 -0.927 0.000 1.384 38 L HN 0.557 nan 8.230 nan 0.000 0.410 39 P HA 0.364 nan 4.420 nan 0.000 0.274 39 P C 0.010 177.452 177.300 0.237 0.000 1.231 39 P CA 0.387 63.554 63.100 0.111 0.000 0.790 39 P CB 1.204 32.941 31.700 0.062 0.000 0.951 40 G N -0.637 108.287 108.800 0.205 0.000 2.796 40 G HA2 0.189 4.149 3.960 0.000 0.000 0.571 40 G HA3 0.189 4.149 3.960 0.000 0.000 0.571 40 G C -0.148 174.895 174.900 0.238 0.000 1.370 40 G CA -0.264 44.953 45.100 0.195 0.000 0.856 40 G HN 0.785 nan 8.290 nan 0.000 0.538 41 R N -0.331 120.233 120.500 0.106 0.000 2.543 41 R HA 0.773 5.113 4.340 0.000 0.000 0.268 41 R C 0.629 176.889 176.300 -0.066 0.000 1.067 41 R CA 0.649 56.736 56.100 -0.023 0.000 1.142 41 R CB 0.491 30.708 30.300 -0.139 0.000 1.110 41 R HN 1.834 nan 8.270 nan 0.000 0.549 42 W N -0.466 120.648 121.300 -0.311 0.000 2.992 42 W HA 0.702 5.362 4.660 -0.000 0.000 0.342 42 W C -1.159 175.206 176.519 -0.258 0.000 1.176 42 W CA -1.135 55.915 57.345 -0.492 0.000 1.118 42 W CB 1.023 29.890 29.460 -0.989 0.000 1.457 42 W HN 0.574 nan 8.180 nan 0.000 0.573 43 K N 1.753 122.184 120.400 0.052 0.000 2.371 43 K HA 0.428 4.748 4.320 0.000 0.000 0.251 43 K C -2.563 174.181 176.600 0.241 0.000 0.934 43 K CA -1.843 54.449 56.287 0.007 0.000 0.798 43 K CB 2.400 34.883 32.500 -0.027 0.000 1.204 43 K HN 0.008 nan 8.250 nan 0.000 0.427 44 P HA 0.052 nan 4.420 nan 0.000 0.268 44 P C -1.123 176.253 177.300 0.127 0.000 1.205 44 P CA -0.047 63.201 63.100 0.248 0.000 0.771 44 P CB 0.783 32.597 31.700 0.189 0.000 0.858 45 K N 2.517 122.983 120.400 0.110 0.000 2.502 45 K HA 0.507 4.827 4.320 0.000 0.000 0.257 45 K C -0.936 175.706 176.600 0.069 0.000 0.938 45 K CA -0.815 55.515 56.287 0.072 0.000 0.819 45 K CB 1.377 33.917 32.500 0.067 0.000 1.333 45 K HN 0.298 nan 8.250 nan 0.000 0.434 46 M N 5.194 124.825 119.600 0.051 0.000 2.268 46 M HA 0.438 4.918 4.480 0.000 0.000 0.344 46 M C -0.167 176.176 176.300 0.070 0.000 1.106 46 M CA -0.771 54.569 55.300 0.067 0.000 1.010 46 M CB 0.595 33.198 32.600 0.005 0.000 1.649 46 M HN 0.562 nan 8.290 nan 0.000 0.443 47 I N -0.502 120.129 120.570 0.101 0.000 2.608 47 I HA 0.970 5.140 4.170 0.000 0.000 0.295 47 I C -0.061 176.125 176.117 0.116 0.000 1.049 47 I CA -0.860 60.491 61.300 0.084 0.000 1.063 47 I CB 2.356 40.393 38.000 0.061 0.000 1.248 47 I HN 0.648 nan 8.210 nan 0.000 0.424 48 G N 2.940 111.796 108.800 0.093 0.000 2.478 48 G HA2 0.670 4.630 3.960 0.000 0.000 0.317 48 G HA3 0.670 4.630 3.960 0.000 0.000 0.317 48 G C -0.403 174.534 174.900 0.061 0.000 1.259 48 G CA -0.543 44.619 45.100 0.104 0.000 0.933 48 G HN 1.049 nan 8.290 nan 0.000 0.478 49 G N 0.552 109.381 108.800 0.048 0.000 2.990 49 G HA2 0.551 4.511 3.960 0.000 0.000 0.208 49 G HA3 0.551 4.511 3.960 0.000 0.000 0.208 49 G C -0.302 174.609 174.900 0.019 0.000 1.334 49 G CA -1.037 44.078 45.100 0.024 0.000 1.024 49 G HN 0.661 nan 8.290 nan 0.000 0.574 50 I N 0.921 121.495 120.570 0.006 0.000 2.556 50 I HA 0.338 4.508 4.170 0.000 0.000 0.284 50 I C 1.432 177.544 176.117 -0.008 0.000 1.114 50 I CA 1.732 63.032 61.300 0.001 0.000 1.418 50 I CB 1.142 39.139 38.000 -0.004 0.000 1.394 50 I HN 0.931 nan 8.210 nan 0.000 0.552 51 G N 3.664 112.460 108.800 -0.008 0.000 2.234 51 G HA2 -0.066 3.894 3.960 0.000 0.000 0.235 51 G HA3 -0.066 3.894 3.960 0.000 0.000 0.235 51 G C 0.453 175.330 174.900 -0.039 0.000 0.997 51 G CA -0.171 44.914 45.100 -0.025 0.000 0.623 51 G HN 1.459 nan 8.290 nan 0.000 0.514 52 G N -0.906 107.887 108.800 -0.012 0.000 2.236 52 G HA2 0.533 4.493 3.960 0.000 0.000 0.231 52 G HA3 0.533 4.493 3.960 0.000 0.000 0.231 52 G C -0.364 174.562 174.900 0.043 0.000 1.334 52 G CA 0.005 45.110 45.100 0.010 0.000 1.137 52 G HN 1.794 nan 8.290 nan 0.000 0.482 53 F N 0.380 120.331 119.950 0.002 0.000 2.522 53 F HA 0.894 5.421 4.527 0.000 0.000 0.324 53 F C 0.095 175.897 175.800 0.003 0.000 1.077 53 F CA -1.383 56.620 58.000 0.004 0.000 0.944 53 F CB 1.513 40.516 39.000 0.006 0.000 1.175 53 F HN 0.766 nan 8.300 nan 0.000 0.468 54 I N 0.519 121.198 120.570 0.181 0.000 2.785 54 I HA 0.922 5.092 4.170 0.000 0.000 0.302 54 I C -0.797 175.431 176.117 0.184 0.000 1.069 54 I CA -1.474 59.897 61.300 0.118 0.000 1.045 54 I CB 2.026 40.038 38.000 0.020 0.000 1.236 54 I HN 0.912 nan 8.210 nan 0.000 0.429 55 A N 4.543 127.454 122.820 0.153 0.000 2.331 55 A HA 0.763 5.083 4.320 0.000 0.000 0.283 55 A C -0.077 177.542 177.584 0.059 0.000 1.142 55 A CA -0.259 51.848 52.037 0.117 0.000 0.812 55 A CB 0.786 19.856 19.000 0.117 0.000 1.074 55 A HN 1.230 nan 8.150 nan 0.000 0.497 56 V N 0.355 120.299 119.914 0.051 0.000 3.158 56 V HA 0.780 4.900 4.120 0.000 0.000 0.311 56 V C -0.566 175.527 176.094 -0.002 0.000 1.181 56 V CA -1.319 60.990 62.300 0.016 0.000 1.054 56 V CB 1.861 33.706 31.823 0.036 0.000 1.085 56 V HN 0.872 nan 8.190 nan 0.000 0.446 57 R N 1.511 121.973 120.500 -0.064 0.000 2.387 57 R HA 0.504 4.844 4.340 0.000 0.000 0.314 57 R C -0.837 175.476 176.300 0.022 0.000 0.958 57 R CA -0.482 55.540 56.100 -0.129 0.000 0.846 57 R CB 1.987 31.877 30.300 -0.682 0.000 1.147 57 R HN 0.907 nan 8.270 nan 0.000 0.447 58 Q N 3.460 123.297 119.800 0.062 0.000 2.303 58 Q HA 0.214 4.554 4.340 0.000 0.000 0.257 58 Q C -1.451 174.548 176.000 -0.002 0.000 0.941 58 Q CA -0.434 55.419 55.803 0.083 0.000 0.931 58 Q CB 0.750 29.537 28.738 0.081 0.000 1.215 58 Q HN 0.522 nan 8.270 nan 0.000 0.437 59 Y N 2.536 122.906 120.300 0.116 0.000 2.335 59 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 59 Y C -0.221 175.724 175.900 0.075 0.000 0.977 59 Y CA -0.789 57.380 58.100 0.115 0.000 1.114 59 Y CB 1.527 40.038 38.460 0.085 0.000 1.182 59 Y HN 0.590 nan 8.280 nan 0.000 0.463 60 D N 1.976 122.490 120.400 0.190 0.000 2.268 60 D HA 0.176 4.816 4.640 0.000 0.000 0.249 60 D C -0.161 176.208 176.300 0.115 0.000 1.008 60 D CA -0.496 53.577 54.000 0.122 0.000 0.939 60 D CB 1.538 42.384 40.800 0.076 0.000 1.170 60 D HN 0.549 nan 8.370 nan 0.000 0.468 61 Q N 0.273 120.122 119.800 0.081 0.000 2.463 61 Q HA -0.158 4.182 4.340 0.000 0.000 0.299 61 Q C -1.449 174.591 176.000 0.067 0.000 1.353 61 Q CA 0.404 56.245 55.803 0.064 0.000 0.828 61 Q CB -1.122 27.650 28.738 0.056 0.000 1.157 61 Q HN 0.341 nan 8.270 nan 0.000 0.436 62 I N 1.420 122.030 120.570 0.066 0.000 2.359 62 I HA 0.287 4.458 4.170 0.000 0.000 0.294 62 I C 0.431 176.564 176.117 0.026 0.000 0.987 62 I CA -0.966 60.361 61.300 0.045 0.000 1.225 62 I CB 1.013 39.036 38.000 0.037 0.000 1.366 62 I HN 0.381 nan 8.210 nan 0.000 0.466 63 L N 8.275 129.508 121.223 0.016 0.000 2.331 63 L HA 0.503 4.843 4.340 0.000 0.000 0.278 63 L C -0.563 176.310 176.870 0.006 0.000 1.106 63 L CA 0.404 55.252 54.840 0.013 0.000 0.824 63 L CB 0.660 42.726 42.059 0.011 0.000 1.142 63 L HN 0.555 nan 8.230 nan 0.000 0.443 64 I N 3.812 124.390 120.570 0.013 0.000 2.619 64 I HA 0.401 4.571 4.170 0.000 0.000 0.292 64 I C -1.053 175.077 176.117 0.022 0.000 1.100 64 I CA -0.438 60.869 61.300 0.011 0.000 1.043 64 I CB 1.804 39.810 38.000 0.009 0.000 1.239 64 I HN 0.666 nan 8.210 nan 0.000 0.420 65 E N 7.392 127.605 120.200 0.021 0.000 2.129 65 E HA 0.493 4.843 4.350 0.000 0.000 0.268 65 E C -1.302 175.323 176.600 0.043 0.000 0.900 65 E CA -0.569 55.851 56.400 0.034 0.000 0.755 65 E CB 1.743 31.456 29.700 0.022 0.000 1.117 65 E HN 0.436 nan 8.360 nan 0.000 0.410 66 I N 2.737 123.348 120.570 0.069 0.000 2.382 66 I HA 0.123 4.294 4.170 0.000 0.000 0.286 66 I C 0.350 176.531 176.117 0.107 0.000 1.002 66 I CA -0.659 60.677 61.300 0.059 0.000 1.135 66 I CB 1.542 39.561 38.000 0.032 0.000 1.288 66 I HN 0.711 nan 8.210 nan 0.000 0.448 67 C N 6.004 125.355 119.300 0.086 0.000 4.056 67 C HA -0.202 4.258 4.460 0.000 0.000 0.298 67 C C 1.604 176.728 174.990 0.223 0.000 1.456 67 C CA 0.864 59.954 59.018 0.121 0.000 2.037 67 C CB -2.358 25.435 27.740 0.087 0.000 1.295 67 C HN 1.349 nan 8.230 nan 0.000 0.733 68 G N -0.153 108.726 108.800 0.132 0.000 2.159 68 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 68 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 68 G C -0.324 174.548 174.900 -0.047 0.000 0.977 68 G CA 0.697 45.819 45.100 0.037 0.000 0.652 68 G HN 1.028 nan 8.290 nan 0.000 0.531 69 H N 0.533 119.606 119.070 0.004 0.000 2.504 69 H HA 0.571 5.127 4.556 0.000 0.000 0.322 69 H C 0.376 175.707 175.328 0.004 0.000 1.055 69 H CA -0.415 55.636 56.048 0.005 0.000 1.231 69 H CB 1.044 30.810 29.762 0.006 0.000 1.417 69 H HN 0.222 nan 8.280 nan 0.000 0.472 70 K N 1.974 122.419 120.400 0.075 0.000 2.298 70 K HA 0.626 4.946 4.320 0.000 0.000 0.280 70 K C -0.468 176.170 176.600 0.062 0.000 1.032 70 K CA -0.342 55.976 56.287 0.052 0.000 0.958 70 K CB 0.930 33.444 32.500 0.023 0.000 0.978 70 K HN 0.671 nan 8.250 nan 0.000 0.472 71 A N 3.476 126.325 122.820 0.048 0.000 2.515 71 A HA 0.649 4.969 4.320 0.000 0.000 0.298 71 A C -1.124 176.478 177.584 0.031 0.000 1.059 71 A CA -0.765 51.296 52.037 0.040 0.000 0.698 71 A CB 1.037 20.061 19.000 0.039 0.000 1.289 71 A HN 0.658 nan 8.150 nan 0.000 0.404 72 I N 1.282 121.870 120.570 0.030 0.000 2.465 72 I HA 0.688 4.858 4.170 0.000 0.000 0.291 72 I C 0.561 176.698 176.117 0.033 0.000 1.014 72 I CA -0.083 61.235 61.300 0.030 0.000 1.093 72 I CB 2.186 40.203 38.000 0.029 0.000 1.267 72 I HN 0.984 nan 8.210 nan 0.000 0.431 73 G N 3.342 112.165 108.800 0.038 0.000 2.427 73 G HA2 0.247 4.207 3.960 0.000 0.000 0.306 73 G HA3 0.247 4.207 3.960 0.000 0.000 0.306 73 G C -1.307 173.627 174.900 0.057 0.000 1.280 73 G CA -0.452 44.674 45.100 0.043 0.000 0.837 73 G HN 0.319 nan 8.290 nan 0.000 0.482 74 T N 0.537 115.126 114.554 0.059 0.000 2.794 74 T HA 0.497 4.847 4.350 0.000 0.000 0.296 74 T C -0.230 174.517 174.700 0.078 0.000 0.949 74 T CA 0.075 62.223 62.100 0.079 0.000 1.101 74 T CB 1.136 70.046 68.868 0.070 0.000 0.905 74 T HN 0.496 nan 8.240 nan 0.000 0.516 75 V N 5.749 125.729 119.914 0.110 0.000 2.487 75 V HA 0.420 4.540 4.120 0.000 0.000 0.298 75 V C -0.131 176.050 176.094 0.144 0.000 1.028 75 V CA -0.873 61.480 62.300 0.090 0.000 0.860 75 V CB 1.544 33.393 31.823 0.044 0.000 0.991 75 V HN 0.718 nan 8.190 nan 0.000 0.427 76 L N 5.438 126.721 121.223 0.100 0.000 2.307 76 L HA 0.672 5.012 4.340 0.000 0.000 0.282 76 L C -0.571 176.343 176.870 0.073 0.000 1.051 76 L CA -0.738 54.166 54.840 0.106 0.000 0.804 76 L CB 1.635 43.736 42.059 0.071 0.000 1.197 76 L HN 0.310 nan 8.230 nan 0.000 0.431 77 V N 2.035 122.000 119.914 0.084 0.000 2.448 77 V HA 0.942 5.062 4.120 0.000 0.000 0.295 77 V C 0.384 176.469 176.094 -0.015 0.000 1.025 77 V CA -0.194 62.116 62.300 0.018 0.000 0.859 77 V CB 1.257 33.082 31.823 0.003 0.000 0.988 77 V HN 1.038 nan 8.190 nan 0.000 0.431 78 G N 5.247 114.032 108.800 -0.024 0.000 2.325 78 G HA2 0.408 4.368 3.960 0.000 0.000 0.295 78 G HA3 0.408 4.368 3.960 0.000 0.000 0.295 78 G C -3.232 171.654 174.900 -0.024 0.000 1.274 78 G CA -0.527 44.556 45.100 -0.030 0.000 0.857 78 G HN 0.405 nan 8.290 nan 0.000 0.499 79 P HA 0.248 nan 4.420 nan 0.000 0.237 79 P C -0.119 177.168 177.300 -0.022 0.000 1.788 79 P CA 0.317 63.403 63.100 -0.024 0.000 1.061 79 P CB 0.221 31.904 31.700 -0.027 0.000 1.967 80 T N 2.263 116.805 114.554 -0.019 0.000 2.829 80 T HA 0.387 4.737 4.350 0.000 0.000 0.282 80 T C -1.342 173.347 174.700 -0.018 0.000 0.990 80 T CA -2.277 59.813 62.100 -0.016 0.000 1.028 80 T CB 0.959 69.821 68.868 -0.010 0.000 0.951 80 T HN 0.066 nan 8.240 nan 0.000 0.460 81 P HA 0.145 nan 4.420 nan 0.000 0.237 81 P C 0.040 177.332 177.300 -0.015 0.000 1.178 81 P CA 0.261 63.350 63.100 -0.017 0.000 0.766 81 P CB 0.223 31.912 31.700 -0.018 0.000 0.876 82 V N 0.031 119.937 119.914 -0.013 0.000 2.851 82 V HA 0.368 4.488 4.120 0.000 0.000 0.307 82 V C -1.369 174.718 176.094 -0.011 0.000 1.129 82 V CA -1.087 61.206 62.300 -0.011 0.000 0.932 82 V CB 2.116 33.933 31.823 -0.010 0.000 1.024 82 V HN -0.172 nan 8.190 nan 0.000 0.426 83 N N 5.326 124.019 118.700 -0.011 0.000 2.483 83 N HA 0.404 5.144 4.740 0.000 0.000 0.264 83 N C -0.692 174.814 175.510 -0.007 0.000 1.197 83 N CA 0.397 53.441 53.050 -0.010 0.000 0.927 83 N CB 1.113 39.592 38.487 -0.012 0.000 1.065 83 N HN 0.641 nan 8.380 nan 0.000 0.461 84 I N 3.384 123.951 120.570 -0.005 0.000 2.418 84 I HA 0.235 4.405 4.170 0.000 0.000 0.287 84 I C -0.247 175.869 176.117 -0.000 0.000 1.008 84 I CA -0.709 60.589 61.300 -0.003 0.000 1.104 84 I CB 1.437 39.436 38.000 -0.001 0.000 1.264 84 I HN 0.187 nan 8.210 nan 0.000 0.438 85 I N 5.959 126.528 120.570 -0.002 0.000 2.322 85 I HA 0.314 4.484 4.170 0.000 0.000 0.292 85 I C 0.985 177.102 176.117 0.000 0.000 1.060 85 I CA 0.060 61.360 61.300 -0.000 0.000 1.309 85 I CB 0.166 38.164 38.000 -0.003 0.000 1.415 85 I HN 0.586 nan 8.210 nan 0.000 0.492 86 G N 5.925 114.728 108.800 0.005 0.000 2.537 86 G HA2 0.339 4.299 3.960 0.000 0.000 0.297 86 G HA3 0.339 4.299 3.960 0.000 0.000 0.297 86 G C 0.946 175.848 174.900 0.004 0.000 1.310 86 G CA -0.531 44.572 45.100 0.005 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.151 120.654 120.500 0.005 0.000 2.105 87 R HA -0.148 4.193 4.340 0.000 0.000 0.239 87 R C 2.494 178.799 176.300 0.007 0.000 1.135 87 R CA 1.549 57.652 56.100 0.005 0.000 0.967 87 R CB -0.268 30.036 30.300 0.006 0.000 0.861 87 R HN 0.736 nan 8.270 nan 0.000 0.442 88 N N 1.272 119.979 118.700 0.012 0.000 2.137 88 N HA -0.211 4.529 4.740 0.000 0.000 0.190 88 N C 1.618 177.137 175.510 0.015 0.000 1.017 88 N CA 1.558 54.617 53.050 0.015 0.000 0.859 88 N CB -0.297 38.202 38.487 0.021 0.000 1.002 88 N HN 0.299 nan 8.380 nan 0.000 0.428 89 L N -0.432 120.799 121.223 0.012 0.000 2.298 89 L HA 0.189 4.529 4.340 0.000 0.000 0.209 89 L C 2.707 179.579 176.870 0.002 0.000 1.084 89 L CA 0.169 55.016 54.840 0.011 0.000 0.816 89 L CB -0.236 41.831 42.059 0.013 0.000 0.967 89 L HN 0.004 nan 8.230 nan 0.000 0.460 90 M N 0.192 119.789 119.600 -0.005 0.000 2.106 90 M HA -0.213 4.267 4.480 0.000 0.000 0.259 90 M C 2.475 178.765 176.300 -0.016 0.000 1.068 90 M CA 2.534 57.824 55.300 -0.017 0.000 1.100 90 M CB -0.749 31.841 32.600 -0.016 0.000 1.351 90 M HN 0.436 nan 8.290 nan 0.000 0.404 91 T N -1.688 112.863 114.554 -0.004 0.000 2.759 91 T HA -0.224 4.126 4.350 0.000 0.000 0.269 91 T C 1.655 176.356 174.700 0.003 0.000 1.042 91 T CA 1.442 63.542 62.100 -0.001 0.000 1.140 91 T CB -0.529 68.342 68.868 0.005 0.000 0.864 91 T HN 0.495 nan 8.240 nan 0.000 0.455 92 Q N 0.841 120.645 119.800 0.008 0.000 2.224 92 Q HA 0.093 4.433 4.340 0.000 0.000 0.203 92 Q C 2.201 178.216 176.000 0.024 0.000 0.970 92 Q CA 1.280 57.094 55.803 0.018 0.000 0.865 92 Q CB -0.409 28.343 28.738 0.024 0.000 0.922 92 Q HN 0.897 nan 8.270 nan 0.000 0.445 93 I N -4.472 116.098 120.570 -0.001 0.000 3.861 93 I HA 0.398 4.569 4.170 0.000 0.000 0.329 93 I C 0.794 176.872 176.117 -0.066 0.000 1.321 93 I CA 0.368 61.650 61.300 -0.029 0.000 1.126 93 I CB 0.201 38.136 38.000 -0.108 0.000 1.018 93 I HN 0.087 nan 8.210 nan 0.000 0.407 94 G N 1.162 109.946 108.800 -0.026 0.000 2.160 94 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 94 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 94 G C 0.188 175.065 174.900 -0.038 0.000 1.022 94 G CA 0.060 45.148 45.100 -0.020 0.000 0.741 94 G HN 0.570 nan 8.290 nan 0.000 0.508 95 C N 2.262 121.533 119.300 -0.048 0.000 2.482 95 C HA 0.767 5.227 4.460 0.000 0.000 0.378 95 C C 1.210 176.187 174.990 -0.022 0.000 1.284 95 C CA 0.611 59.600 59.018 -0.048 0.000 1.826 95 C CB -0.648 27.058 27.740 -0.057 0.000 2.473 95 C HN 0.934 nan 8.230 nan 0.000 0.562 96 T N 4.635 119.181 114.554 -0.015 0.000 2.924 96 T HA 0.639 4.989 4.350 0.000 0.000 0.291 96 T C -0.675 174.033 174.700 0.013 0.000 1.045 96 T CA -0.793 61.306 62.100 -0.000 0.000 1.015 96 T CB 1.055 69.921 68.868 -0.002 0.000 1.103 96 T HN 0.570 nan 8.240 nan 0.000 0.496 97 L N 1.974 123.216 121.223 0.032 0.000 2.325 97 L HA 0.597 4.937 4.340 0.000 0.000 0.279 97 L C -0.391 176.534 176.870 0.091 0.000 1.054 97 L CA -0.787 54.095 54.840 0.071 0.000 0.804 97 L CB 1.140 43.260 42.059 0.101 0.000 1.200 97 L HN 0.779 nan 8.230 nan 0.000 0.436 98 N N 2.375 121.157 118.700 0.137 0.000 2.331 98 N HA 0.764 5.504 4.740 0.000 0.000 0.280 98 N C -1.281 174.382 175.510 0.255 0.000 1.155 98 N CA -0.517 52.589 53.050 0.094 0.000 0.822 98 N CB 2.220 40.727 38.487 0.034 0.000 1.619 98 N HN 0.427 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574