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 2az9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.125 63.100 0.041 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 Q N 0.319 120.136 119.800 0.028 0.000 2.222 2 Q HA 0.723 5.063 4.340 0.001 0.000 0.252 2 Q C -1.033 174.986 176.000 0.032 0.000 0.926 2 Q CA -0.613 55.209 55.803 0.030 0.000 0.899 2 Q CB 0.872 29.632 28.738 0.037 0.000 1.250 2 Q HN 0.340 nan 8.270 nan 0.000 0.441 3 I N 3.063 123.654 120.570 0.035 0.000 2.571 3 I HA 0.202 4.372 4.170 0.001 0.000 0.286 3 I C 0.110 176.261 176.117 0.056 0.000 1.134 3 I CA -0.801 60.525 61.300 0.042 0.000 1.052 3 I CB 2.089 40.102 38.000 0.021 0.000 1.237 3 I HN 0.768 nan 8.210 nan 0.000 0.435 4 T N 3.131 117.745 114.554 0.100 0.000 2.698 4 T HA 0.470 4.821 4.350 0.001 0.000 0.295 4 T C 0.433 175.163 174.700 0.051 0.000 1.007 4 T CA -0.329 61.846 62.100 0.126 0.000 0.980 4 T CB 1.041 70.116 68.868 0.345 0.000 1.036 4 T HN 0.510 nan 8.240 nan 0.000 0.526 5 L N -0.871 120.296 121.223 -0.093 0.000 3.289 5 L HA 0.345 4.685 4.340 0.001 0.000 0.291 5 L C 0.762 177.513 176.870 -0.198 0.000 1.279 5 L CA -0.541 54.214 54.840 -0.143 0.000 1.025 5 L CB -0.059 41.888 42.059 -0.188 0.000 1.413 5 L HN 0.725 nan 8.230 nan 0.000 0.593 6 W N 0.606 121.906 121.300 0.000 0.000 2.519 6 W HA 0.014 4.674 4.660 0.001 0.000 0.266 6 W C 1.095 177.612 176.519 -0.004 0.000 1.253 6 W CA 0.337 57.680 57.345 -0.002 0.000 1.274 6 W CB 0.229 29.688 29.460 -0.001 0.000 1.114 6 W HN -0.094 nan 8.180 nan 0.000 0.596 7 K N 0.082 120.586 120.400 0.173 0.000 2.400 7 K HA 0.368 4.688 4.320 0.001 0.000 0.246 7 K C -0.217 176.412 176.600 0.047 0.000 0.995 7 K CA -1.271 55.075 56.287 0.100 0.000 0.840 7 K CB 1.070 33.628 32.500 0.097 0.000 1.293 7 K HN -0.219 nan 8.250 nan 0.000 0.445 8 R N 2.282 122.800 120.500 0.029 0.000 2.502 8 R HA 0.033 4.374 4.340 0.001 0.000 0.292 8 R C -1.842 174.465 176.300 0.012 0.000 0.998 8 R CA -0.969 55.138 56.100 0.011 0.000 1.056 8 R CB -0.094 30.210 30.300 0.007 0.000 0.939 8 R HN 0.236 nan 8.270 nan 0.000 0.411 9 P HA 0.028 nan 4.420 nan 0.000 0.256 9 P C -0.697 176.601 177.300 -0.003 0.000 1.688 9 P CA 0.323 63.424 63.100 0.002 0.000 1.162 9 P CB 0.146 31.842 31.700 -0.005 0.000 1.870 10 L N 3.627 124.851 121.223 0.001 0.000 2.334 10 L HA 0.541 4.881 4.340 0.001 0.000 0.277 10 L C 0.866 177.731 176.870 -0.008 0.000 1.075 10 L CA -0.862 53.975 54.840 -0.004 0.000 0.804 10 L CB 1.662 43.721 42.059 -0.000 0.000 1.174 10 L HN 0.144 nan 8.230 nan 0.000 0.438 11 V N -0.946 118.959 119.914 -0.014 0.000 3.130 11 V HA 0.604 4.724 4.120 0.001 0.000 0.310 11 V C -0.255 175.829 176.094 -0.017 0.000 1.158 11 V CA -0.660 61.628 62.300 -0.020 0.000 1.029 11 V CB 1.918 33.719 31.823 -0.037 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.952 118.497 114.554 -0.016 0.000 2.806 12 T HA 0.716 5.066 4.350 0.001 0.000 0.290 12 T C -0.099 174.594 174.700 -0.011 0.000 0.966 12 T CA -0.014 62.080 62.100 -0.010 0.000 1.060 12 T CB 0.587 69.452 68.868 -0.004 0.000 0.927 12 T HN 0.964 nan 8.240 nan 0.000 0.485 13 I N -0.079 120.485 120.570 -0.010 0.000 2.785 13 I HA 0.743 4.913 4.170 0.001 0.000 0.302 13 I C -0.843 175.270 176.117 -0.007 0.000 1.069 13 I CA -1.172 60.122 61.300 -0.009 0.000 1.045 13 I CB 2.331 40.323 38.000 -0.013 0.000 1.236 13 I HN 0.372 nan 8.210 nan 0.000 0.429 14 K N 6.197 126.595 120.400 -0.003 0.000 2.450 14 K HA 0.656 4.976 4.320 0.001 0.000 0.257 14 K C -1.895 174.701 176.600 -0.007 0.000 0.953 14 K CA -0.654 55.630 56.287 -0.004 0.000 0.844 14 K CB 2.046 34.548 32.500 0.003 0.000 1.103 14 K HN 0.837 nan 8.250 nan 0.000 0.429 15 I N 2.325 122.885 120.570 -0.017 0.000 2.656 15 I HA 0.349 4.519 4.170 0.001 0.000 0.292 15 I C 0.463 176.560 176.117 -0.033 0.000 1.144 15 I CA 0.081 61.366 61.300 -0.025 0.000 1.038 15 I CB 1.863 39.842 38.000 -0.035 0.000 1.244 15 I HN 0.875 nan 8.210 nan 0.000 0.420 16 G N 4.405 113.185 108.800 -0.033 0.000 2.187 16 G HA2 -0.185 3.776 3.960 0.001 0.000 0.261 16 G HA3 -0.185 3.776 3.960 0.001 0.000 0.261 16 G C 1.075 175.961 174.900 -0.023 0.000 1.000 16 G CA 0.586 45.665 45.100 -0.035 0.000 0.718 16 G HN 2.121 nan 8.290 nan 0.000 0.519 17 G N -2.109 106.681 108.800 -0.016 0.000 2.179 17 G HA2 -0.193 3.768 3.960 0.001 0.000 0.260 17 G HA3 -0.193 3.768 3.960 0.001 0.000 0.260 17 G C 0.192 175.085 174.900 -0.012 0.000 0.977 17 G CA 1.197 46.291 45.100 -0.010 0.000 0.641 17 G HN 1.368 nan 8.290 nan 0.000 0.533 18 Q N -0.459 119.330 119.800 -0.017 0.000 2.301 18 Q HA 0.770 5.111 4.340 0.001 0.000 0.267 18 Q C -0.076 175.915 176.000 -0.015 0.000 1.035 18 Q CA -0.952 54.841 55.803 -0.017 0.000 0.856 18 Q CB 1.963 30.687 28.738 -0.023 0.000 1.337 18 Q HN 0.297 nan 8.270 nan 0.000 0.450 19 L N 1.581 122.797 121.223 -0.012 0.000 2.289 19 L HA 0.567 4.907 4.340 0.001 0.000 0.285 19 L C -0.277 176.585 176.870 -0.013 0.000 1.049 19 L CA -0.428 54.405 54.840 -0.010 0.000 0.804 19 L CB 0.798 42.854 42.059 -0.006 0.000 1.195 19 L HN 0.495 nan 8.230 nan 0.000 0.428 20 K N 1.617 122.009 120.400 -0.014 0.000 2.509 20 K HA 0.475 4.795 4.320 0.001 0.000 0.266 20 K C -1.363 175.229 176.600 -0.014 0.000 0.987 20 K CA -0.982 55.296 56.287 -0.016 0.000 0.868 20 K CB 2.574 35.061 32.500 -0.021 0.000 1.421 20 K HN 0.299 nan 8.250 nan 0.000 0.444 21 E N 0.783 120.975 120.200 -0.013 0.000 2.175 21 E HA 0.603 4.954 4.350 0.001 0.000 0.278 21 E C -1.673 174.919 176.600 -0.014 0.000 0.969 21 E CA -0.371 56.022 56.400 -0.012 0.000 0.796 21 E CB 1.641 31.335 29.700 -0.009 0.000 1.104 21 E HN 0.607 nan 8.360 nan 0.000 0.395 22 A N 4.061 126.872 122.820 -0.014 0.000 2.498 22 A HA 0.623 4.944 4.320 0.001 0.000 0.298 22 A C -1.420 176.156 177.584 -0.014 0.000 1.075 22 A CA -0.745 51.283 52.037 -0.015 0.000 0.714 22 A CB 1.005 19.995 19.000 -0.016 0.000 1.299 22 A HN 0.610 nan 8.150 nan 0.000 0.407 23 L N 1.740 122.955 121.223 -0.012 0.000 2.275 23 L HA 0.374 4.714 4.340 0.001 0.000 0.288 23 L C -0.633 176.230 176.870 -0.013 0.000 1.046 23 L CA -0.423 54.410 54.840 -0.011 0.000 0.805 23 L CB 1.219 43.272 42.059 -0.010 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 3.830 125.044 121.223 -0.014 0.000 2.325 24 L HA 0.230 4.570 4.340 0.001 0.000 0.284 24 L C -0.339 176.525 176.870 -0.011 0.000 1.089 24 L CA 0.009 54.840 54.840 -0.015 0.000 0.836 24 L CB 0.403 42.451 42.059 -0.019 0.000 1.184 24 L HN 0.521 nan 8.230 nan 0.000 0.444 25 D N 2.031 122.426 120.400 -0.008 0.000 2.462 25 D HA 0.116 4.757 4.640 0.001 0.000 0.245 25 D C 1.145 177.443 176.300 -0.003 0.000 1.122 25 D CA -0.388 53.607 54.000 -0.007 0.000 0.864 25 D CB 1.645 42.442 40.800 -0.006 0.000 1.098 25 D HN 0.562 nan 8.370 nan 0.000 0.541 26 T N -0.009 114.543 114.554 -0.003 0.000 3.051 26 T HA 0.037 4.388 4.350 0.001 0.000 0.269 26 T C 1.563 176.265 174.700 0.003 0.000 1.127 26 T CA 0.536 62.638 62.100 0.002 0.000 1.107 26 T CB 0.101 68.973 68.868 0.006 0.000 0.898 26 T HN 0.328 nan 8.240 nan 0.000 0.517 27 G N 0.386 109.186 108.800 -0.001 0.000 3.141 27 G HA2 0.552 4.512 3.960 0.001 0.000 0.218 27 G HA3 0.552 4.512 3.960 0.001 0.000 0.218 27 G C 0.273 175.175 174.900 0.003 0.000 1.170 27 G CA -0.025 45.075 45.100 -0.001 0.000 0.769 27 G HN 0.788 nan 8.290 nan 0.000 0.546 28 A N 0.222 123.045 122.820 0.004 0.000 2.318 28 A HA 0.564 4.884 4.320 0.001 0.000 0.317 28 A C 0.553 178.143 177.584 0.010 0.000 1.159 28 A CA -0.550 51.492 52.037 0.007 0.000 0.799 28 A CB 1.149 20.152 19.000 0.006 0.000 1.194 28 A HN 0.044 nan 8.150 nan 0.000 0.479 29 D N 0.944 121.352 120.400 0.012 0.000 2.149 29 D HA -0.042 4.599 4.640 0.001 0.000 0.201 29 D C -0.049 176.261 176.300 0.016 0.000 0.972 29 D CA 1.371 55.379 54.000 0.014 0.000 0.835 29 D CB 0.296 41.105 40.800 0.015 0.000 0.966 29 D HN 0.621 nan 8.370 nan 0.000 0.476 30 D N -0.114 120.297 120.400 0.018 0.000 2.449 30 D HA 0.280 4.920 4.640 0.001 0.000 0.250 30 D C -0.328 175.984 176.300 0.019 0.000 1.050 30 D CA -0.263 53.750 54.000 0.021 0.000 1.024 30 D CB 1.591 42.408 40.800 0.027 0.000 1.218 30 D HN -0.262 nan 8.370 nan 0.000 0.566 31 T N 0.525 115.091 114.554 0.021 0.000 2.758 31 T HA 0.390 4.741 4.350 0.001 0.000 0.285 31 T C -0.624 174.086 174.700 0.017 0.000 0.981 31 T CA -0.486 61.623 62.100 0.015 0.000 0.965 31 T CB 1.108 69.985 68.868 0.014 0.000 0.927 31 T HN 0.073 nan 8.240 nan 0.000 0.448 32 V N 6.573 126.492 119.914 0.009 0.000 2.444 32 V HA 0.627 4.748 4.120 0.001 0.000 0.294 32 V C -1.035 175.054 176.094 -0.008 0.000 1.022 32 V CA -0.753 61.550 62.300 0.006 0.000 0.850 32 V CB 1.000 32.829 31.823 0.010 0.000 0.992 32 V HN 0.760 nan 8.190 nan 0.000 0.426 33 L N 5.083 126.295 121.223 -0.018 0.000 2.322 33 L HA 0.629 4.970 4.340 0.001 0.000 0.269 33 L C 0.584 177.430 176.870 -0.039 0.000 1.012 33 L CA -0.826 53.995 54.840 -0.032 0.000 0.815 33 L CB 1.918 43.949 42.059 -0.047 0.000 1.295 33 L HN 0.603 nan 8.230 nan 0.000 0.438 34 E N 0.302 120.478 120.200 -0.039 0.000 2.569 34 E HA -0.032 4.318 4.350 0.001 0.000 0.258 34 E C -0.507 176.059 176.600 -0.056 0.000 1.390 34 E CA -0.375 56.000 56.400 -0.041 0.000 1.049 34 E CB 0.319 29.998 29.700 -0.035 0.000 1.009 34 E HN 0.355 nan 8.360 nan 0.000 0.580 35 E N 1.037 121.204 120.200 -0.054 0.000 2.415 35 E HA 0.079 4.430 4.350 0.001 0.000 0.260 35 E C -0.607 175.951 176.600 -0.069 0.000 1.016 35 E CA 0.557 56.919 56.400 -0.064 0.000 0.924 35 E CB 0.003 29.672 29.700 -0.051 0.000 0.961 35 E HN 0.426 nan 8.360 nan 0.000 0.459 36 M N 1.886 121.430 119.600 -0.093 0.000 2.949 36 M HA 0.411 4.892 4.480 0.001 0.000 0.270 36 M C -1.393 174.831 176.300 -0.128 0.000 1.221 36 M CA -0.878 54.364 55.300 -0.097 0.000 0.818 36 M CB 1.579 34.118 32.600 -0.102 0.000 1.635 36 M HN 0.236 nan 8.290 nan 0.000 0.492 37 N N 0.808 119.442 118.700 -0.109 0.000 2.424 37 N HA 0.702 5.442 4.740 0.001 0.000 0.271 37 N C -1.804 173.612 175.510 -0.157 0.000 0.985 37 N CA -0.565 52.421 53.050 -0.106 0.000 0.921 37 N CB 1.264 39.729 38.487 -0.037 0.000 1.149 37 N HN 0.547 nan 8.380 nan 0.000 0.492 38 L N 3.399 124.464 121.223 -0.264 0.000 2.303 38 L HA 0.565 4.905 4.340 0.001 0.000 0.266 38 L C -1.513 175.353 176.870 -0.006 0.000 1.011 38 L CA -1.901 52.755 54.840 -0.306 0.000 0.818 38 L CB 1.441 42.977 42.059 -0.871 0.000 1.326 38 L HN 0.470 nan 8.230 nan 0.000 0.435 39 P HA -0.126 nan 4.420 nan 0.000 0.217 39 P C 0.565 178.022 177.300 0.262 0.000 1.215 39 P CA 0.531 63.724 63.100 0.155 0.000 0.793 39 P CB -0.196 31.577 31.700 0.122 0.000 0.606 40 G N -0.087 108.846 108.800 0.222 0.000 2.045 40 G HA2 -0.063 3.897 3.960 0.001 0.000 0.747 40 G HA3 -0.063 3.897 3.960 0.001 0.000 0.747 40 G C 0.126 175.130 174.900 0.172 0.000 1.330 40 G CA 0.139 45.341 45.100 0.170 0.000 1.150 40 G HN 0.590 nan 8.290 nan 0.000 0.592 41 R N -0.174 120.346 120.500 0.033 0.000 2.543 41 R HA 0.403 4.744 4.340 0.001 0.000 0.268 41 R C -0.149 176.033 176.300 -0.198 0.000 1.067 41 R CA -0.485 55.540 56.100 -0.125 0.000 1.142 41 R CB 0.486 30.676 30.300 -0.182 0.000 1.110 41 R HN 0.851 nan 8.270 nan 0.000 0.549 42 W N -0.752 120.337 121.300 -0.351 0.000 3.056 42 W HA 0.672 5.333 4.660 0.000 0.000 0.361 42 W C -1.338 175.037 176.519 -0.241 0.000 1.187 42 W CA -1.029 56.034 57.345 -0.469 0.000 1.124 42 W CB 0.999 29.924 29.460 -0.893 0.000 1.498 42 W HN 0.411 nan 8.180 nan 0.000 0.595 43 K N -0.169 120.390 120.400 0.266 0.000 2.509 43 K HA 0.374 4.695 4.320 0.001 0.000 0.266 43 K C -2.214 174.637 176.600 0.419 0.000 0.987 43 K CA -1.531 54.869 56.287 0.188 0.000 0.868 43 K CB 3.183 35.701 32.500 0.030 0.000 1.421 43 K HN -0.135 nan 8.250 nan 0.000 0.444 44 P HA -0.159 nan 4.420 nan 0.000 0.209 44 P C -1.144 176.233 177.300 0.129 0.000 1.053 44 P CA 0.480 63.721 63.100 0.235 0.000 0.855 44 P CB 0.179 31.969 31.700 0.150 0.000 0.566 45 K N -2.466 117.977 120.400 0.072 0.000 6.403 45 K HA -0.108 4.212 4.320 0.001 0.000 0.612 45 K C -1.381 175.240 176.600 0.035 0.000 2.544 45 K CA 0.229 56.541 56.287 0.042 0.000 1.989 45 K CB -0.965 31.566 32.500 0.052 0.000 2.658 45 K HN 0.140 nan 8.250 nan 0.000 0.189 46 M N 4.883 124.491 119.600 0.013 0.000 2.518 46 M HA 0.580 5.061 4.480 0.001 0.000 0.300 46 M C -0.083 176.240 176.300 0.039 0.000 1.175 46 M CA -1.074 54.241 55.300 0.025 0.000 0.890 46 M CB 1.731 34.297 32.600 -0.057 0.000 1.710 46 M HN 0.498 nan 8.290 nan 0.000 0.453 47 I N -1.070 119.547 120.570 0.078 0.000 2.646 47 I HA 1.029 5.200 4.170 0.001 0.000 0.299 47 I C -0.345 175.832 176.117 0.101 0.000 1.036 47 I CA -0.674 60.668 61.300 0.069 0.000 1.074 47 I CB 2.181 40.214 38.000 0.055 0.000 1.258 47 I HN 0.698 nan 8.210 nan 0.000 0.430 48 G N 1.835 110.681 108.800 0.077 0.000 2.685 48 G HA2 0.871 4.832 3.960 0.001 0.000 0.298 48 G HA3 0.871 4.832 3.960 0.001 0.000 0.298 48 G C -0.653 174.279 174.900 0.053 0.000 1.277 48 G CA -0.490 44.661 45.100 0.086 0.000 0.986 48 G HN 1.172 nan 8.290 nan 0.000 0.487 49 G N -1.208 107.620 108.800 0.046 0.000 2.565 49 G HA2 0.383 4.344 3.960 0.001 0.000 0.142 49 G HA3 0.383 4.344 3.960 0.001 0.000 0.142 49 G C -1.491 173.421 174.900 0.020 0.000 1.181 49 G CA -0.633 44.482 45.100 0.026 0.000 1.066 49 G HN 0.631 nan 8.290 nan 0.000 0.530 50 I N 2.313 122.888 120.570 0.009 0.000 2.452 50 I HA 0.473 4.644 4.170 0.001 0.000 0.287 50 I C 1.328 177.444 176.117 -0.002 0.000 1.079 50 I CA 2.080 63.381 61.300 0.003 0.000 1.387 50 I CB 0.476 38.474 38.000 -0.003 0.000 1.404 50 I HN 1.585 nan 8.210 nan 0.000 0.522 51 G N 4.607 113.406 108.800 -0.001 0.000 3.597 51 G HA2 -0.018 3.943 3.960 0.001 0.000 0.256 51 G HA3 -0.018 3.943 3.960 0.001 0.000 0.256 51 G C 0.232 175.127 174.900 -0.008 0.000 1.792 51 G CA -0.169 44.924 45.100 -0.012 0.000 1.219 51 G HN 1.097 nan 8.290 nan 0.000 0.577 52 G N -0.622 108.162 108.800 -0.026 0.000 2.975 52 G HA2 0.838 4.799 3.960 0.001 0.000 0.291 52 G HA3 0.838 4.799 3.960 0.001 0.000 0.291 52 G C -0.228 174.677 174.900 0.009 0.000 1.334 52 G CA 0.085 45.167 45.100 -0.029 0.000 0.843 52 G HN 1.424 nan 8.290 nan 0.000 0.548 53 F N -0.279 119.671 119.950 0.000 0.000 2.348 53 F HA 0.845 5.373 4.527 0.001 0.000 0.308 53 F C 0.163 175.962 175.800 -0.001 0.000 1.175 53 F CA -1.240 56.761 58.000 0.001 0.000 1.080 53 F CB 0.693 39.696 39.000 0.003 0.000 1.341 53 F HN 0.571 nan 8.300 nan 0.000 0.518 54 I N -1.450 119.288 120.570 0.280 0.000 2.918 54 I HA 0.394 4.564 4.170 0.001 0.000 0.301 54 I C -1.583 174.702 176.117 0.279 0.000 1.312 54 I CA -1.377 60.004 61.300 0.136 0.000 1.007 54 I CB 2.423 40.441 38.000 0.031 0.000 1.281 54 I HN 0.752 nan 8.210 nan 0.000 0.440 55 K N 4.229 124.750 120.400 0.202 0.000 2.172 55 K HA 0.694 5.014 4.320 0.001 0.000 0.276 55 K C -0.619 176.017 176.600 0.059 0.000 1.013 55 K CA -0.438 55.938 56.287 0.148 0.000 0.913 55 K CB 2.257 34.835 32.500 0.131 0.000 1.055 55 K HN 0.776 nan 8.250 nan 0.000 0.461 56 V N -0.438 119.500 119.914 0.041 0.000 3.040 56 V HA 0.624 4.744 4.120 0.001 0.000 0.312 56 V C -0.906 175.169 176.094 -0.031 0.000 1.115 56 V CA -1.356 60.944 62.300 0.000 0.000 0.998 56 V CB 1.872 33.711 31.823 0.027 0.000 1.042 56 V HN 0.818 nan 8.190 nan 0.000 0.433 57 R N 1.795 122.243 120.500 -0.086 0.000 2.393 57 R HA 0.508 4.849 4.340 0.001 0.000 0.310 57 R C -0.702 175.634 176.300 0.061 0.000 0.968 57 R CA -0.487 55.517 56.100 -0.162 0.000 0.867 57 R CB 1.936 31.891 30.300 -0.575 0.000 1.124 57 R HN 0.887 nan 8.270 nan 0.000 0.450 58 Q N 3.130 122.982 119.800 0.086 0.000 2.278 58 Q HA 0.241 4.581 4.340 0.001 0.000 0.257 58 Q C -1.487 174.535 176.000 0.037 0.000 0.928 58 Q CA -0.445 55.428 55.803 0.116 0.000 0.932 58 Q CB 0.834 29.628 28.738 0.092 0.000 1.221 58 Q HN 0.510 nan 8.270 nan 0.000 0.434 59 Y N 2.153 122.514 120.300 0.102 0.000 2.376 59 Y HA 0.355 4.906 4.550 0.001 0.000 0.340 59 Y C -0.286 175.655 175.900 0.069 0.000 0.965 59 Y CA -0.855 57.307 58.100 0.105 0.000 1.078 59 Y CB 1.738 40.246 38.460 0.080 0.000 1.193 59 Y HN 0.575 nan 8.280 nan 0.000 0.452 60 D N 2.162 122.674 120.400 0.186 0.000 2.326 60 D HA 0.200 4.841 4.640 0.001 0.000 0.248 60 D C -0.256 176.109 176.300 0.109 0.000 1.001 60 D CA -0.355 53.716 54.000 0.119 0.000 0.961 60 D CB 1.382 42.227 40.800 0.073 0.000 1.183 60 D HN 0.470 nan 8.370 nan 0.000 0.502 61 Q N -0.289 119.557 119.800 0.076 0.000 2.481 61 Q HA -0.163 4.177 4.340 0.001 0.000 0.272 61 Q C -0.358 175.681 176.000 0.064 0.000 1.157 61 Q CA 0.663 56.503 55.803 0.062 0.000 0.935 61 Q CB -1.341 27.430 28.738 0.056 0.000 1.338 61 Q HN 0.442 nan 8.270 nan 0.000 0.494 62 I N 1.141 121.752 120.570 0.070 0.000 2.395 62 I HA 0.189 4.359 4.170 0.001 0.000 0.289 62 I C 0.928 177.065 176.117 0.033 0.000 1.023 62 I CA -0.887 60.445 61.300 0.053 0.000 1.350 62 I CB 0.631 38.660 38.000 0.049 0.000 1.409 62 I HN 0.159 nan 8.210 nan 0.000 0.507 63 L N 8.268 129.505 121.223 0.024 0.000 2.395 63 L HA 0.568 4.909 4.340 0.001 0.000 0.269 63 L C -0.493 176.384 176.870 0.012 0.000 1.133 63 L CA 0.207 55.058 54.840 0.019 0.000 0.812 63 L CB 0.931 43.001 42.059 0.018 0.000 1.125 63 L HN 0.570 nan 8.230 nan 0.000 0.452 64 I N 3.071 123.650 120.570 0.015 0.000 2.715 64 I HA 0.287 4.458 4.170 0.001 0.000 0.288 64 I C -1.486 174.643 176.117 0.019 0.000 1.371 64 I CA -0.408 60.898 61.300 0.010 0.000 1.056 64 I CB 1.672 39.676 38.000 0.006 0.000 1.339 64 I HN 0.755 nan 8.210 nan 0.000 0.425 65 E N 7.693 127.905 120.200 0.019 0.000 2.134 65 E HA 0.562 4.912 4.350 0.001 0.000 0.278 65 E C -1.345 175.268 176.600 0.021 0.000 0.959 65 E CA -0.607 55.813 56.400 0.033 0.000 0.783 65 E CB 1.291 31.012 29.700 0.035 0.000 1.095 65 E HN 0.474 nan 8.360 nan 0.000 0.399 66 I N 4.183 124.765 120.570 0.020 0.000 2.362 66 I HA 0.155 4.326 4.170 0.001 0.000 0.289 66 I C 0.475 176.553 176.117 -0.065 0.000 0.994 66 I CA -0.876 60.410 61.300 -0.025 0.000 1.158 66 I CB 1.544 39.517 38.000 -0.045 0.000 1.315 66 I HN 0.786 nan 8.210 nan 0.000 0.451 67 C N 5.164 124.430 119.300 -0.056 0.000 4.145 67 C HA -0.230 4.231 4.460 0.001 0.000 0.291 67 C C 1.491 176.503 174.990 0.037 0.000 1.499 67 C CA 1.079 60.058 59.018 -0.065 0.000 2.043 67 C CB -2.124 25.510 27.740 -0.176 0.000 1.306 67 C HN 1.356 nan 8.230 nan 0.000 0.794 68 G N -1.530 107.335 108.800 0.107 0.000 2.163 68 G HA2 -0.147 3.814 3.960 0.001 0.000 0.213 68 G HA3 -0.147 3.814 3.960 0.001 0.000 0.213 68 G C -0.226 174.874 174.900 0.333 0.000 0.991 68 G CA 0.351 45.574 45.100 0.206 0.000 0.653 68 G HN 0.976 nan 8.290 nan 0.000 0.518 69 H N 1.086 120.158 119.070 0.004 0.000 2.481 69 H HA 0.391 4.947 4.556 0.001 0.000 0.333 69 H C -0.098 175.233 175.328 0.004 0.000 1.066 69 H CA -1.208 54.842 56.048 0.004 0.000 1.209 69 H CB 1.204 30.969 29.762 0.005 0.000 1.445 69 H HN -0.034 nan 8.280 nan 0.000 0.488 70 K N 1.839 122.302 120.400 0.106 0.000 2.355 70 K HA 0.522 4.842 4.320 0.001 0.000 0.270 70 K C -0.132 176.503 176.600 0.059 0.000 1.003 70 K CA -0.295 56.029 56.287 0.061 0.000 0.957 70 K CB 0.942 33.460 32.500 0.031 0.000 0.939 70 K HN 0.772 nan 8.250 nan 0.000 0.482 71 A N 2.312 125.158 122.820 0.043 0.000 2.594 71 A HA 0.627 4.948 4.320 0.001 0.000 0.296 71 A C -1.285 176.317 177.584 0.030 0.000 1.056 71 A CA -0.802 51.257 52.037 0.037 0.000 0.693 71 A CB 1.026 20.049 19.000 0.039 0.000 1.278 71 A HN 0.550 nan 8.150 nan 0.000 0.408 72 I N 1.258 121.845 120.570 0.028 0.000 2.533 72 I HA 0.722 4.892 4.170 0.001 0.000 0.290 72 I C 0.533 176.669 176.117 0.031 0.000 1.056 72 I CA -0.184 61.133 61.300 0.029 0.000 1.057 72 I CB 2.380 40.397 38.000 0.028 0.000 1.240 72 I HN 1.129 nan 8.210 nan 0.000 0.423 73 G N 3.262 112.084 108.800 0.036 0.000 2.494 73 G HA2 0.326 4.287 3.960 0.001 0.000 0.308 73 G HA3 0.326 4.287 3.960 0.001 0.000 0.308 73 G C -1.363 173.569 174.900 0.054 0.000 1.263 73 G CA -0.407 44.718 45.100 0.040 0.000 0.840 73 G HN 0.331 nan 8.290 nan 0.000 0.479 74 T N 0.319 114.906 114.554 0.056 0.000 2.856 74 T HA 0.566 4.916 4.350 0.001 0.000 0.292 74 T C -0.254 174.491 174.700 0.074 0.000 0.980 74 T CA -0.050 62.095 62.100 0.075 0.000 1.091 74 T CB 1.357 70.266 68.868 0.067 0.000 0.936 74 T HN 0.540 nan 8.240 nan 0.000 0.503 75 V N 4.510 124.486 119.914 0.104 0.000 2.735 75 V HA 0.519 4.639 4.120 0.001 0.000 0.310 75 V C -0.396 175.772 176.094 0.123 0.000 1.061 75 V CA -0.956 61.392 62.300 0.079 0.000 0.913 75 V CB 1.926 33.769 31.823 0.034 0.000 1.005 75 V HN 0.705 nan 8.190 nan 0.000 0.428 76 L N 3.911 125.181 121.223 0.078 0.000 2.325 76 L HA 0.761 5.101 4.340 0.001 0.000 0.278 76 L C -0.898 175.997 176.870 0.040 0.000 1.023 76 L CA -0.894 53.997 54.840 0.086 0.000 0.811 76 L CB 2.021 44.115 42.059 0.057 0.000 1.249 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.640 121.579 119.914 0.041 0.000 2.483 77 V HA 0.895 5.015 4.120 0.001 0.000 0.297 77 V C 0.221 176.287 176.094 -0.046 0.000 1.027 77 V CA -0.247 62.037 62.300 -0.027 0.000 0.855 77 V CB 1.346 33.125 31.823 -0.073 0.000 0.995 77 V HN 1.000 nan 8.190 nan 0.000 0.424 78 G N 4.871 113.646 108.800 -0.042 0.000 2.554 78 G HA2 0.559 4.519 3.960 0.001 0.000 0.306 78 G HA3 0.559 4.519 3.960 0.001 0.000 0.306 78 G C -3.138 171.743 174.900 -0.033 0.000 1.320 78 G CA -0.713 44.363 45.100 -0.040 0.000 0.800 78 G HN 0.377 nan 8.290 nan 0.000 0.481 79 P HA 0.187 nan 4.420 nan 0.000 0.230 79 P C 0.129 177.414 177.300 -0.025 0.000 1.791 79 P CA 0.312 63.395 63.100 -0.028 0.000 1.020 79 P CB -0.518 31.164 31.700 -0.030 0.000 1.977 80 T N -0.995 113.546 114.554 -0.022 0.000 2.867 80 T HA 0.455 4.806 4.350 0.001 0.000 0.282 80 T C -1.768 172.920 174.700 -0.020 0.000 1.000 80 T CA -2.117 59.972 62.100 -0.019 0.000 1.042 80 T CB 1.372 70.232 68.868 -0.013 0.000 0.973 80 T HN -0.133 nan 8.240 nan 0.000 0.465 81 P HA 0.233 nan 4.420 nan 0.000 0.221 81 P C 0.134 177.424 177.300 -0.016 0.000 1.150 81 P CA 0.610 63.699 63.100 -0.018 0.000 0.800 81 P CB 0.143 31.832 31.700 -0.017 0.000 0.787 82 A N -1.180 121.631 122.820 -0.015 0.000 2.569 82 A HA 0.503 4.823 4.320 0.001 0.000 0.290 82 A C -1.144 176.431 177.584 -0.015 0.000 1.136 82 A CA -0.750 51.278 52.037 -0.014 0.000 0.710 82 A CB 0.543 19.535 19.000 -0.012 0.000 1.303 82 A HN -0.109 nan 8.150 nan 0.000 0.413 83 N N 0.467 119.157 118.700 -0.015 0.000 2.444 83 N HA 0.472 5.212 4.740 0.001 0.000 0.271 83 N C -1.048 174.455 175.510 -0.012 0.000 1.069 83 N CA -0.240 52.800 53.050 -0.016 0.000 0.965 83 N CB 0.770 39.246 38.487 -0.019 0.000 1.092 83 N HN 0.405 nan 8.380 nan 0.000 0.476 84 I N 3.823 124.387 120.570 -0.010 0.000 2.389 84 I HA 0.328 4.499 4.170 0.001 0.000 0.288 84 I C -0.406 175.708 176.117 -0.005 0.000 0.999 84 I CA -0.624 60.672 61.300 -0.007 0.000 1.129 84 I CB 1.412 39.410 38.000 -0.003 0.000 1.288 84 I HN 0.403 nan 8.210 nan 0.000 0.444 85 I N 5.624 126.190 120.570 -0.006 0.000 2.306 85 I HA 0.369 4.540 4.170 0.001 0.000 0.288 85 I C 0.939 177.055 176.117 -0.001 0.000 1.036 85 I CA -0.035 61.262 61.300 -0.005 0.000 1.221 85 I CB 0.682 38.676 38.000 -0.011 0.000 1.385 85 I HN 0.591 nan 8.210 nan 0.000 0.472 86 G N 5.650 114.452 108.800 0.004 0.000 2.543 86 G HA2 0.336 4.296 3.960 0.001 0.000 0.290 86 G HA3 0.336 4.296 3.960 0.001 0.000 0.290 86 G C 0.881 175.785 174.900 0.008 0.000 1.310 86 G CA -0.533 44.571 45.100 0.007 0.000 1.025 86 G HN 0.575 nan 8.290 nan 0.000 0.502 87 R N 0.171 120.677 120.500 0.009 0.000 2.193 87 R HA -0.124 4.216 4.340 0.001 0.000 0.229 87 R C 2.345 178.652 176.300 0.013 0.000 1.110 87 R CA 1.336 57.442 56.100 0.010 0.000 0.988 87 R CB -0.159 30.147 30.300 0.011 0.000 0.871 87 R HN 0.711 nan 8.270 nan 0.000 0.458 88 N N 1.166 119.875 118.700 0.015 0.000 2.166 88 N HA -0.189 4.552 4.740 0.001 0.000 0.186 88 N C 1.602 177.122 175.510 0.018 0.000 1.019 88 N CA 1.387 54.447 53.050 0.018 0.000 0.856 88 N CB -0.238 38.262 38.487 0.022 0.000 0.993 88 N HN 0.291 nan 8.380 nan 0.000 0.426 89 L N 0.023 121.256 121.223 0.016 0.000 2.357 89 L HA 0.212 4.552 4.340 0.001 0.000 0.211 89 L C 2.391 179.268 176.870 0.012 0.000 1.075 89 L CA 0.033 54.882 54.840 0.015 0.000 0.830 89 L CB -0.157 41.910 42.059 0.013 0.000 0.996 89 L HN -0.008 nan 8.230 nan 0.000 0.467 90 L N 0.275 121.503 121.223 0.008 0.000 2.353 90 L HA -0.159 4.181 4.340 0.001 0.000 0.220 90 L C 2.671 179.547 176.870 0.010 0.000 1.133 90 L CA 1.633 56.476 54.840 0.004 0.000 0.798 90 L CB -0.822 41.238 42.059 0.002 0.000 0.922 90 L HN 0.478 nan 8.230 nan 0.000 0.445 91 T N -4.231 110.332 114.554 0.014 0.000 2.894 91 T HA -0.139 4.212 4.350 0.001 0.000 0.258 91 T C 1.760 176.473 174.700 0.022 0.000 1.043 91 T CA 0.430 62.540 62.100 0.016 0.000 1.141 91 T CB -0.166 68.711 68.868 0.015 0.000 0.873 91 T HN 0.312 nan 8.240 nan 0.000 0.449 92 Q N 1.225 121.039 119.800 0.024 0.000 2.135 92 Q HA -0.008 4.332 4.340 0.001 0.000 0.204 92 Q C 2.306 178.333 176.000 0.045 0.000 0.981 92 Q CA 1.631 57.452 55.803 0.031 0.000 0.856 92 Q CB -0.567 28.189 28.738 0.031 0.000 0.902 92 Q HN 0.828 nan 8.270 nan 0.000 0.425 93 I N -3.267 117.334 120.570 0.052 0.000 3.749 93 I HA 0.314 4.484 4.170 0.001 0.000 0.314 93 I C 0.701 176.866 176.117 0.079 0.000 1.267 93 I CA 0.377 61.730 61.300 0.089 0.000 1.169 93 I CB -0.480 37.563 38.000 0.072 0.000 1.009 93 I HN 0.134 nan 8.210 nan 0.000 0.444 94 G N 1.810 110.639 108.800 0.047 0.000 2.295 94 G HA2 -0.322 3.638 3.960 0.001 0.000 0.287 94 G HA3 -0.322 3.638 3.960 0.001 0.000 0.287 94 G C 0.133 175.050 174.900 0.028 0.000 1.055 94 G CA 0.189 45.311 45.100 0.036 0.000 0.922 94 G HN 0.651 nan 8.290 nan 0.000 0.503 95 C N 2.038 121.349 119.300 0.018 0.000 2.394 95 C HA 0.828 5.288 4.460 0.001 0.000 0.362 95 C C 1.142 176.137 174.990 0.007 0.000 1.268 95 C CA 0.529 59.552 59.018 0.008 0.000 1.828 95 C CB -0.579 27.159 27.740 -0.003 0.000 2.442 95 C HN 1.061 nan 8.230 nan 0.000 0.549 96 T N 4.763 119.320 114.554 0.006 0.000 2.916 96 T HA 0.648 4.998 4.350 0.001 0.000 0.292 96 T C -0.673 174.032 174.700 0.008 0.000 1.064 96 T CA -0.813 61.289 62.100 0.004 0.000 1.011 96 T CB 1.061 69.926 68.868 -0.005 0.000 1.152 96 T HN 0.619 nan 8.240 nan 0.000 0.510 97 L N 1.747 122.977 121.223 0.012 0.000 2.343 97 L HA 0.622 4.962 4.340 0.001 0.000 0.275 97 L C -0.095 176.779 176.870 0.006 0.000 1.056 97 L CA -1.003 53.859 54.840 0.037 0.000 0.804 97 L CB 1.144 43.250 42.059 0.078 0.000 1.203 97 L HN 0.709 nan 8.230 nan 0.000 0.440 98 N N 2.415 121.137 118.700 0.036 0.000 2.367 98 N HA 0.617 5.358 4.740 0.001 0.000 0.278 98 N C -1.281 174.277 175.510 0.080 0.000 1.117 98 N CA -0.332 52.691 53.050 -0.045 0.000 0.867 98 N CB 2.872 41.339 38.487 -0.033 0.000 1.649 98 N HN 0.453 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574