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 2gbm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGGGGGG GGGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSDYNIQ KESTLHLVLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 Q N 4.578 124.285 119.800 -0.155 0.000 2.394 2 Q HA 0.853 5.192 4.340 -0.002 0.000 0.273 2 Q C -1.138 174.609 176.000 -0.422 0.000 1.089 2 Q CA -0.914 54.748 55.803 -0.234 0.000 0.812 2 Q CB 3.278 31.894 28.738 -0.203 0.000 1.353 2 Q HN 0.745 nan 8.270 nan 0.000 0.438 3 I N -2.555 117.733 120.570 -0.470 0.000 3.042 3 I HA 0.670 4.839 4.170 -0.002 0.000 0.310 3 I C -1.279 174.448 176.117 -0.651 0.000 1.117 3 I CA -1.138 59.796 61.300 -0.609 0.000 1.003 3 I CB 1.613 39.422 38.000 -0.318 0.000 1.228 3 I HN 0.316 nan 8.210 nan 0.000 0.443 4 F N 2.423 122.348 119.950 -0.041 0.000 2.480 4 F HA 0.750 5.276 4.527 -0.000 0.000 0.329 4 F C -0.189 175.568 175.800 -0.071 0.000 1.091 4 F CA -1.177 56.794 58.000 -0.048 0.000 0.972 4 F CB 2.004 40.979 39.000 -0.041 0.000 1.150 4 F HN 0.119 nan 8.300 nan 0.000 0.467 5 V N 2.342 122.320 119.914 0.106 0.000 2.483 5 V HA 0.326 4.445 4.120 -0.002 0.000 0.297 5 V C -0.353 175.723 176.094 -0.030 0.000 1.027 5 V CA -1.312 60.989 62.300 0.002 0.000 0.855 5 V CB 1.794 33.614 31.823 -0.004 0.000 0.995 5 V HN 0.669 nan 8.190 nan 0.000 0.424 6 K N 3.495 123.818 120.400 -0.128 0.000 2.316 6 K HA 0.418 4.736 4.320 -0.002 0.000 0.289 6 K C 0.526 177.108 176.600 -0.030 0.000 1.070 6 K CA -0.205 56.022 56.287 -0.101 0.000 0.928 6 K CB 0.796 33.185 32.500 -0.185 0.000 1.039 6 K HN 0.935 nan 8.250 nan 0.000 0.480 7 T N 0.650 115.202 114.554 -0.004 0.000 2.810 7 T HA 0.187 4.536 4.350 -0.002 0.000 0.277 7 T C 1.519 176.232 174.700 0.021 0.000 0.973 7 T CA -0.742 61.364 62.100 0.010 0.000 0.949 7 T CB 0.546 69.418 68.868 0.008 0.000 1.075 7 T HN 0.563 nan 8.240 nan 0.000 0.537 8 L N 0.617 121.853 121.223 0.021 0.000 2.275 8 L HA -0.006 4.333 4.340 -0.002 0.000 0.215 8 L C 2.798 179.679 176.870 0.019 0.000 1.119 8 L CA 1.463 56.317 54.840 0.023 0.000 0.790 8 L CB -0.825 41.245 42.059 0.019 0.000 0.919 8 L HN 0.973 nan 8.230 nan 0.000 0.443 9 T N -4.250 110.312 114.554 0.014 0.000 3.129 9 T HA 0.242 4.591 4.350 -0.002 0.000 0.251 9 T C 1.430 176.136 174.700 0.011 0.000 1.117 9 T CA 0.437 62.544 62.100 0.011 0.000 1.034 9 T CB 0.555 69.427 68.868 0.007 0.000 0.968 9 T HN 0.441 nan 8.240 nan 0.000 0.526 10 G N 1.320 110.129 108.800 0.014 0.000 2.157 10 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 10 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 10 G C -0.039 174.863 174.900 0.003 0.000 0.979 10 G CA -0.071 45.037 45.100 0.014 0.000 0.650 10 G HN 0.636 nan 8.290 nan 0.000 0.529 11 K N 0.629 121.029 120.400 -0.000 0.000 2.185 11 K HA 0.507 4.825 4.320 -0.002 0.000 0.271 11 K C -0.160 176.432 176.600 -0.013 0.000 1.013 11 K CA 0.129 56.412 56.287 -0.008 0.000 0.943 11 K CB 0.824 33.322 32.500 -0.003 0.000 0.998 11 K HN 0.063 nan 8.250 nan 0.000 0.468 12 T N 3.684 118.223 114.554 -0.025 0.000 2.801 12 T HA 0.316 4.664 4.350 -0.002 0.000 0.306 12 T C 0.145 174.846 174.700 0.001 0.000 1.020 12 T CA -0.659 61.424 62.100 -0.027 0.000 0.948 12 T CB -0.203 68.621 68.868 -0.074 0.000 0.962 12 T HN 0.447 nan 8.240 nan 0.000 0.465 13 I N 0.441 121.036 120.570 0.041 0.000 2.664 13 I HA 0.703 4.872 4.170 -0.002 0.000 0.308 13 I C -0.198 176.012 176.117 0.154 0.000 0.984 13 I CA -0.679 60.660 61.300 0.065 0.000 1.213 13 I CB 1.523 39.546 38.000 0.038 0.000 1.379 13 I HN 0.243 nan 8.210 nan 0.000 0.501 14 T N 6.168 120.818 114.554 0.159 0.000 2.794 14 T HA 0.625 4.974 4.350 -0.002 0.000 0.280 14 T C -0.232 174.511 174.700 0.071 0.000 0.987 14 T CA -0.432 61.798 62.100 0.215 0.000 0.993 14 T CB 1.159 70.177 68.868 0.249 0.000 0.939 14 T HN 0.379 nan 8.240 nan 0.000 0.449 15 L N 2.384 123.608 121.223 0.001 0.000 2.362 15 L HA 0.554 4.892 4.340 -0.002 0.000 0.271 15 L C 0.175 177.006 176.870 -0.066 0.000 1.002 15 L CA -0.961 53.860 54.840 -0.032 0.000 0.818 15 L CB 2.262 44.295 42.059 -0.044 0.000 1.298 15 L HN 0.574 nan 8.230 nan 0.000 0.420 16 E N 2.228 122.401 120.200 -0.046 0.000 2.174 16 E HA 0.546 4.895 4.350 -0.002 0.000 0.282 16 E C -1.083 175.484 176.600 -0.054 0.000 0.992 16 E CA -0.535 55.834 56.400 -0.053 0.000 0.803 16 E CB 1.569 31.250 29.700 -0.032 0.000 1.090 16 E HN 0.435 nan 8.360 nan 0.000 0.396 17 V N 0.846 120.719 119.914 -0.068 0.000 3.165 17 V HA 0.675 4.794 4.120 -0.002 0.000 0.309 17 V C -1.217 174.842 176.094 -0.058 0.000 1.267 17 V CA -0.938 61.325 62.300 -0.063 0.000 1.067 17 V CB 1.787 33.562 31.823 -0.080 0.000 1.082 17 V HN 0.804 nan 8.190 nan 0.000 0.451 18 E N -0.245 119.925 120.200 -0.051 0.000 2.367 18 E HA 0.584 4.933 4.350 -0.002 0.000 0.273 18 E C -2.716 173.856 176.600 -0.046 0.000 0.903 18 E CA -1.996 54.377 56.400 -0.045 0.000 0.764 18 E CB 2.222 31.902 29.700 -0.034 0.000 1.252 18 E HN 0.333 nan 8.360 nan 0.000 0.446 19 P HA -0.192 nan 4.420 nan 0.000 0.219 19 P C 1.146 178.426 177.300 -0.035 0.000 1.146 19 P CA 1.638 64.712 63.100 -0.044 0.000 0.808 19 P CB 0.112 31.789 31.700 -0.038 0.000 0.779 20 S N -2.778 112.905 115.700 -0.029 0.000 2.603 20 S HA 0.013 4.482 4.470 -0.002 0.000 0.220 20 S C 0.641 175.229 174.600 -0.020 0.000 0.967 20 S CA -0.115 58.070 58.200 -0.024 0.000 0.920 20 S CB -0.840 62.347 63.200 -0.021 0.000 0.773 20 S HN 0.019 nan 8.310 nan 0.000 0.529 21 D N 3.813 124.200 120.400 -0.022 0.000 2.443 21 D HA 0.198 4.837 4.640 -0.002 0.000 0.239 21 D C 0.756 177.053 176.300 -0.006 0.000 1.136 21 D CA 0.558 54.547 54.000 -0.017 0.000 0.879 21 D CB 1.161 41.946 40.800 -0.025 0.000 1.195 21 D HN 0.491 nan 8.370 nan 0.000 0.443 22 T N -0.749 113.806 114.554 0.002 0.000 2.828 22 T HA 0.156 4.505 4.350 -0.002 0.000 0.290 22 T C 1.741 176.455 174.700 0.024 0.000 1.019 22 T CA -0.868 61.243 62.100 0.019 0.000 1.031 22 T CB 0.771 69.649 68.868 0.018 0.000 1.001 22 T HN 0.121 nan 8.240 nan 0.000 0.531 23 I N 0.405 121.006 120.570 0.051 0.000 2.286 23 I HA -0.070 4.099 4.170 -0.002 0.000 0.248 23 I C 2.548 178.677 176.117 0.020 0.000 1.115 23 I CA 1.347 62.671 61.300 0.039 0.000 1.392 23 I CB -1.464 36.578 38.000 0.070 0.000 1.065 23 I HN 0.825 nan 8.210 nan 0.000 0.418 24 E N 1.461 121.675 120.200 0.023 0.000 2.085 24 E HA -0.262 4.086 4.350 -0.002 0.000 0.194 24 E C 1.938 178.542 176.600 0.006 0.000 0.994 24 E CA 1.904 58.312 56.400 0.014 0.000 0.801 24 E CB -0.382 29.326 29.700 0.015 0.000 0.743 24 E HN 0.494 nan 8.360 nan 0.000 0.453 25 N N -1.142 117.560 118.700 0.004 0.000 2.061 25 N HA -0.184 4.554 4.740 -0.002 0.000 0.193 25 N C 1.678 177.183 175.510 -0.008 0.000 1.030 25 N CA 1.777 54.825 53.050 -0.003 0.000 0.856 25 N CB 0.029 38.513 38.487 -0.006 0.000 1.023 25 N HN 0.045 nan 8.380 nan 0.000 0.424 26 V N 1.126 121.033 119.914 -0.011 0.000 2.332 26 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 26 V C 2.154 178.241 176.094 -0.012 0.000 1.055 26 V CA 1.636 63.925 62.300 -0.019 0.000 1.038 26 V CB -0.490 31.315 31.823 -0.029 0.000 0.651 26 V HN 0.347 nan 8.190 nan 0.000 0.450 27 K N 0.184 120.581 120.400 -0.005 0.000 2.063 27 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 27 K C 2.331 178.931 176.600 -0.001 0.000 1.048 27 K CA 1.576 57.863 56.287 -0.001 0.000 0.928 27 K CB -0.467 32.035 32.500 0.003 0.000 0.713 27 K HN 0.490 nan 8.250 nan 0.000 0.442 28 A N 1.824 124.643 122.820 -0.001 0.000 1.902 28 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 28 A C 1.908 179.491 177.584 -0.003 0.000 1.181 28 A CA 1.639 53.676 52.037 -0.001 0.000 0.623 28 A CB -0.302 18.697 19.000 -0.002 0.000 0.818 28 A HN 0.221 nan 8.150 nan 0.000 0.443 29 K N -0.501 119.896 120.400 -0.006 0.000 2.097 29 K HA -0.000 4.318 4.320 -0.002 0.000 0.205 29 K C 1.729 178.327 176.600 -0.004 0.000 1.050 29 K CA 1.402 57.685 56.287 -0.007 0.000 0.938 29 K CB -0.320 32.172 32.500 -0.014 0.000 0.718 29 K HN 0.551 nan 8.250 nan 0.000 0.442 30 I N 1.131 121.699 120.570 -0.004 0.000 2.252 30 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 30 I C 2.803 178.921 176.117 0.002 0.000 1.102 30 I CA 1.171 62.471 61.300 -0.000 0.000 1.385 30 I CB -0.274 37.726 38.000 0.000 0.000 1.064 30 I HN 0.279 nan 8.210 nan 0.000 0.414 31 Q N 1.053 120.854 119.800 0.002 0.000 2.030 31 Q HA -0.271 4.067 4.340 -0.002 0.000 0.204 31 Q C 1.759 177.760 176.000 0.002 0.000 0.986 31 Q CA 2.132 57.937 55.803 0.002 0.000 0.843 31 Q CB -0.006 28.733 28.738 0.002 0.000 0.904 31 Q HN 0.441 nan 8.270 nan 0.000 0.420 32 D N 0.268 120.669 120.400 0.001 0.000 2.104 32 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 32 D C 1.870 178.172 176.300 0.002 0.000 0.994 32 D CA 1.078 55.079 54.000 0.001 0.000 0.830 32 D CB -0.085 40.715 40.800 -0.000 0.000 0.959 32 D HN 0.189 nan 8.370 nan 0.000 0.452 33 K N 0.642 121.044 120.400 0.003 0.000 2.002 33 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 33 K C 2.106 178.709 176.600 0.005 0.000 1.048 33 K CA 0.971 57.261 56.287 0.005 0.000 0.930 33 K CB -0.222 32.282 32.500 0.007 0.000 0.714 33 K HN 0.312 nan 8.250 nan 0.000 0.438 34 E N -0.560 119.643 120.200 0.005 0.000 2.152 34 E HA -0.091 4.257 4.350 -0.002 0.000 0.192 34 E C 1.903 178.506 176.600 0.004 0.000 0.983 34 E CA 0.860 57.263 56.400 0.005 0.000 0.818 34 E CB -0.074 29.629 29.700 0.005 0.000 0.758 34 E HN 0.386 nan 8.360 nan 0.000 0.467 35 G N 0.523 109.325 108.800 0.004 0.000 2.650 35 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.214 35 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.214 35 G C 1.360 176.261 174.900 0.003 0.000 1.136 35 G CA 0.412 45.514 45.100 0.003 0.000 0.789 35 G HN 0.325 nan 8.290 nan 0.000 0.536 36 G N 0.337 109.139 108.800 0.003 0.000 2.679 36 G HA2 0.208 4.167 3.960 -0.002 0.000 0.212 36 G HA3 0.208 4.167 3.960 -0.002 0.000 0.212 36 G C 1.400 176.301 174.900 0.002 0.000 1.137 36 G CA 1.017 46.118 45.100 0.003 0.000 0.787 36 G HN 0.452 nan 8.290 nan 0.000 0.534 37 G N 0.117 108.919 108.800 0.003 0.000 2.490 37 G HA2 0.310 4.269 3.960 -0.002 0.000 0.211 37 G HA3 0.310 4.269 3.960 -0.002 0.000 0.211 37 G C 1.436 176.337 174.900 0.002 0.000 1.159 37 G CA 0.584 45.685 45.100 0.002 0.000 0.819 37 G HN 1.152 nan 8.290 nan 0.000 0.539 38 G N 0.058 108.860 108.800 0.002 0.000 2.337 38 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.290 38 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.290 38 G C 1.256 176.157 174.900 0.002 0.000 1.003 38 G CA 0.936 46.038 45.100 0.002 0.000 0.825 38 G HN 1.038 nan 8.290 nan 0.000 0.509 39 G N -0.769 108.032 108.800 0.002 0.000 2.448 39 G HA2 0.532 4.491 3.960 -0.002 0.000 0.218 39 G HA3 0.532 4.491 3.960 -0.002 0.000 0.218 39 G C 1.072 175.973 174.900 0.002 0.000 1.135 39 G CA 1.355 46.456 45.100 0.002 0.000 0.784 39 G HN 2.005 nan 8.290 nan 0.000 0.543 40 G N -3.359 105.442 108.800 0.002 0.000 2.317 40 G HA2 0.510 4.468 3.960 -0.002 0.000 0.445 40 G HA3 0.510 4.468 3.960 -0.002 0.000 0.445 40 G C 0.262 175.164 174.900 0.002 0.000 1.486 40 G CA 0.332 45.434 45.100 0.002 0.000 0.991 40 G HN 1.498 nan 8.290 nan 0.000 0.660 41 G N -1.288 107.514 108.800 0.003 0.000 3.033 41 G HA2 0.609 4.568 3.960 -0.002 0.000 0.208 41 G HA3 0.609 4.568 3.960 -0.002 0.000 0.208 41 G C 1.604 176.506 174.900 0.003 0.000 1.006 41 G CA 1.443 46.544 45.100 0.003 0.000 0.808 41 G HN 3.076 nan 8.290 nan 0.000 0.499 42 G N -0.790 108.012 108.800 0.003 0.000 2.460 42 G HA2 0.561 4.520 3.960 -0.002 0.000 0.207 42 G HA3 0.561 4.520 3.960 -0.002 0.000 0.207 42 G C 0.490 175.392 174.900 0.004 0.000 1.170 42 G CA 1.076 46.178 45.100 0.003 0.000 1.151 42 G HN 2.386 nan 8.290 nan 0.000 0.575 43 G N -0.885 107.917 108.800 0.004 0.000 2.717 43 G HA2 0.617 4.576 3.960 -0.002 0.000 0.300 43 G HA3 0.617 4.576 3.960 -0.002 0.000 0.300 43 G C -1.100 173.803 174.900 0.005 0.000 1.424 43 G CA -0.281 44.821 45.100 0.004 0.000 1.033 43 G HN 0.980 nan 8.290 nan 0.000 0.577 44 I N 3.796 124.369 120.570 0.006 0.000 2.321 44 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 44 I C -1.731 174.389 176.117 0.006 0.000 0.998 44 I CA -2.035 59.268 61.300 0.006 0.000 1.227 44 I CB 2.180 40.184 38.000 0.007 0.000 1.368 44 I HN 0.238 nan 8.210 nan 0.000 0.466 45 P HA 0.188 nan 4.420 nan 0.000 0.274 45 P C -2.222 175.082 177.300 0.007 0.000 1.237 45 P CA -1.499 61.605 63.100 0.006 0.000 0.793 45 P CB 0.173 31.876 31.700 0.005 0.000 0.977 46 P HA -0.181 nan 4.420 nan 0.000 0.218 46 P C 0.899 178.203 177.300 0.008 0.000 1.148 46 P CA 1.519 64.623 63.100 0.007 0.000 0.822 46 P CB -0.154 31.550 31.700 0.007 0.000 0.784 47 D N -0.177 120.228 120.400 0.008 0.000 2.348 47 D HA -0.155 4.484 4.640 -0.002 0.000 0.216 47 D C 1.424 177.729 176.300 0.009 0.000 0.970 47 D CA 0.659 54.665 54.000 0.009 0.000 0.889 47 D CB -0.558 40.247 40.800 0.008 0.000 0.912 47 D HN 0.320 nan 8.370 nan 0.000 0.524 48 Q N -0.132 119.673 119.800 0.008 0.000 2.319 48 Q HA 0.126 4.464 4.340 -0.002 0.000 0.202 48 Q C 0.237 176.242 176.000 0.009 0.000 0.896 48 Q CA 0.114 55.922 55.803 0.008 0.000 0.942 48 Q CB 0.638 29.380 28.738 0.007 0.000 1.083 48 Q HN 0.392 nan 8.270 nan 0.000 0.510 49 Q N 0.306 120.112 119.800 0.010 0.000 2.348 49 Q HA 0.516 4.855 4.340 -0.002 0.000 0.271 49 Q C -0.604 175.403 176.000 0.011 0.000 1.067 49 Q CA -0.840 54.970 55.803 0.012 0.000 0.839 49 Q CB 1.895 30.640 28.738 0.012 0.000 1.354 49 Q HN -0.072 nan 8.270 nan 0.000 0.447 50 R N 1.161 121.669 120.500 0.013 0.000 2.744 50 R HA 0.559 4.898 4.340 -0.002 0.000 0.279 50 R C -1.062 175.246 176.300 0.014 0.000 0.977 50 R CA -0.782 55.324 56.100 0.010 0.000 0.906 50 R CB 1.440 31.745 30.300 0.007 0.000 1.197 50 R HN 0.557 nan 8.270 nan 0.000 0.463 51 L N 3.010 124.235 121.223 0.003 0.000 2.322 51 L HA 0.514 4.852 4.340 -0.002 0.000 0.279 51 L C -0.233 176.636 176.870 -0.001 0.000 1.036 51 L CA -0.816 54.029 54.840 0.008 0.000 0.807 51 L CB 1.145 43.197 42.059 -0.012 0.000 1.226 51 L HN 0.285 nan 8.230 nan 0.000 0.433 52 I N 2.955 123.559 120.570 0.055 0.000 2.509 52 I HA 0.432 4.600 4.170 -0.002 0.000 0.293 52 I C -0.788 175.433 176.117 0.175 0.000 1.020 52 I CA -0.474 60.863 61.300 0.061 0.000 1.088 52 I CB 1.673 39.706 38.000 0.055 0.000 1.267 52 I HN 0.349 nan 8.210 nan 0.000 0.430 53 F N 4.643 124.554 119.950 -0.065 0.000 2.581 53 F HA 0.667 5.192 4.527 -0.003 0.000 0.311 53 F C 0.591 176.381 175.800 -0.017 0.000 1.113 53 F CA -0.523 57.466 58.000 -0.018 0.000 0.935 53 F CB 1.900 40.863 39.000 -0.062 0.000 1.232 53 F HN 0.723 nan 8.300 nan 0.000 0.445 54 A N 3.558 125.901 122.820 -0.794 0.000 2.783 54 A HA 0.139 4.457 4.320 -0.002 0.000 0.292 54 A C 1.710 179.126 177.584 -0.280 0.000 1.495 54 A CA 1.662 53.313 52.037 -0.642 0.000 0.787 54 A CB -2.222 16.291 19.000 -0.812 0.000 1.017 54 A HN 2.784 nan 8.150 nan 0.000 0.516 55 G N -2.307 106.376 108.800 -0.194 0.000 2.184 55 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.264 55 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.264 55 G C 0.098 174.948 174.900 -0.083 0.000 0.975 55 G CA 1.078 46.101 45.100 -0.128 0.000 0.642 55 G HN 1.158 nan 8.290 nan 0.000 0.536 56 K N 0.370 120.726 120.400 -0.073 0.000 2.207 56 K HA 0.471 4.789 4.320 -0.002 0.000 0.255 56 K C 0.039 176.606 176.600 -0.055 0.000 0.941 56 K CA -0.748 55.513 56.287 -0.042 0.000 0.825 56 K CB 1.869 34.363 32.500 -0.010 0.000 1.119 56 K HN 0.379 nan 8.250 nan 0.000 0.430 57 Q N 2.695 122.471 119.800 -0.041 0.000 2.286 57 Q HA 0.254 4.593 4.340 -0.002 0.000 0.257 57 Q C -0.775 175.169 176.000 -0.094 0.000 0.941 57 Q CA -0.297 55.477 55.803 -0.049 0.000 0.912 57 Q CB 0.577 29.305 28.738 -0.016 0.000 1.192 57 Q HN 0.434 nan 8.270 nan 0.000 0.410 58 L N 3.057 124.183 121.223 -0.162 0.000 2.343 58 L HA 0.398 4.736 4.340 -0.002 0.000 0.275 58 L C 0.060 176.920 176.870 -0.017 0.000 1.056 58 L CA -0.883 53.790 54.840 -0.279 0.000 0.804 58 L CB 1.255 43.045 42.059 -0.448 0.000 1.203 58 L HN 0.568 nan 8.230 nan 0.000 0.440 59 E N 1.191 121.486 120.200 0.159 0.000 2.249 59 E HA 0.087 4.436 4.350 -0.002 0.000 0.280 59 E C -0.124 176.561 176.600 0.143 0.000 1.016 59 E CA -0.370 56.122 56.400 0.153 0.000 0.830 59 E CB 1.551 31.355 29.700 0.173 0.000 1.081 59 E HN 0.435 nan 8.360 nan 0.000 0.395 60 D N 2.059 122.508 120.400 0.081 0.000 2.263 60 D HA -0.086 4.552 4.640 -0.002 0.000 0.208 60 D C 1.568 177.905 176.300 0.062 0.000 0.971 60 D CA 1.029 55.066 54.000 0.061 0.000 0.867 60 D CB 0.069 40.891 40.800 0.037 0.000 0.929 60 D HN 0.657 nan 8.370 nan 0.000 0.492 61 G N -0.203 108.634 108.800 0.062 0.000 2.777 61 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.211 61 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.211 61 G C 0.879 175.802 174.900 0.038 0.000 1.149 61 G CA -0.207 44.918 45.100 0.042 0.000 0.785 61 G HN 0.135 nan 8.290 nan 0.000 0.536 62 R N 0.154 120.697 120.500 0.071 0.000 2.583 62 R HA 0.481 4.819 4.340 -0.002 0.000 0.268 62 R C 0.491 176.825 176.300 0.056 0.000 1.101 62 R CA 0.002 56.115 56.100 0.023 0.000 1.180 62 R CB 0.558 30.824 30.300 -0.057 0.000 1.128 62 R HN 0.216 nan 8.270 nan 0.000 0.568 63 T N -2.236 112.313 114.554 -0.008 0.000 2.936 63 T HA 0.271 4.620 4.350 -0.002 0.000 0.282 63 T C 1.522 176.254 174.700 0.055 0.000 1.003 63 T CA -0.914 61.194 62.100 0.013 0.000 1.005 63 T CB 0.755 69.609 68.868 -0.024 0.000 1.097 63 T HN 0.416 nan 8.240 nan 0.000 0.532 64 L N 0.581 121.823 121.223 0.031 0.000 2.042 64 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 64 L C 3.093 179.963 176.870 -0.001 0.000 1.076 64 L CA 1.320 56.166 54.840 0.011 0.000 0.749 64 L CB -0.827 41.196 42.059 -0.060 0.000 0.893 64 L HN 0.750 nan 8.230 nan 0.000 0.432 65 S N -0.345 115.339 115.700 -0.025 0.000 2.370 65 S HA -0.195 4.274 4.470 -0.002 0.000 0.226 65 S C 1.502 176.072 174.600 -0.050 0.000 1.033 65 S CA 1.375 59.556 58.200 -0.033 0.000 1.011 65 S CB -0.306 62.872 63.200 -0.037 0.000 0.852 65 S HN 0.443 nan 8.310 nan 0.000 0.457 66 D N -0.070 120.261 120.400 -0.115 0.000 2.221 66 D HA -0.079 4.559 4.640 -0.002 0.000 0.204 66 D C 0.627 176.730 176.300 -0.330 0.000 0.982 66 D CA 1.071 54.915 54.000 -0.261 0.000 0.857 66 D CB -0.107 40.439 40.800 -0.423 0.000 0.934 66 D HN 0.489 nan 8.370 nan 0.000 0.475 67 Y N -0.334 119.978 120.300 0.021 0.000 2.507 67 Y HA 0.158 4.707 4.550 -0.002 0.000 0.254 67 Y C 0.645 176.617 175.900 0.120 0.000 1.171 67 Y CA -0.580 57.569 58.100 0.081 0.000 1.238 67 Y CB 0.034 38.543 38.460 0.081 0.000 1.148 67 Y HN -0.208 nan 8.280 nan 0.000 0.525 68 N N 0.962 119.756 118.700 0.156 0.000 2.754 68 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 68 N C -0.816 174.752 175.510 0.097 0.000 1.093 68 N CA 0.435 53.567 53.050 0.136 0.000 0.699 68 N CB -1.404 37.197 38.487 0.190 0.000 1.016 68 N HN 0.386 nan 8.380 nan 0.000 0.552 69 I N 1.304 121.812 120.570 -0.103 0.000 2.352 69 I HA 0.106 4.274 4.170 -0.002 0.000 0.290 69 I C 1.095 177.098 176.117 -0.190 0.000 1.036 69 I CA -0.228 60.833 61.300 -0.399 0.000 1.336 69 I CB 0.843 38.506 38.000 -0.560 0.000 1.407 69 I HN 0.219 nan 8.210 nan 0.000 0.497 70 Q N 5.943 125.663 119.800 -0.134 0.000 2.814 70 Q HA 0.524 4.863 4.340 -0.002 0.000 0.283 70 Q C -0.894 175.045 176.000 -0.102 0.000 1.071 70 Q CA -1.264 54.493 55.803 -0.077 0.000 0.849 70 Q CB 1.197 29.927 28.738 -0.014 0.000 1.437 70 Q HN 0.327 nan 8.270 nan 0.000 0.492 71 K N 1.226 121.578 120.400 -0.081 0.000 2.524 71 K HA -0.088 4.231 4.320 -0.002 0.000 0.279 71 K C -0.453 176.083 176.600 -0.107 0.000 0.993 71 K CA 0.747 56.970 56.287 -0.106 0.000 1.030 71 K CB 0.151 32.614 32.500 -0.062 0.000 0.891 71 K HN 0.660 nan 8.250 nan 0.000 0.488 72 E N -0.935 119.121 120.200 -0.240 0.000 3.673 72 E HA -0.190 4.158 4.350 -0.002 0.000 0.309 72 E C -0.619 175.948 176.600 -0.054 0.000 0.819 72 E CA 0.834 57.098 56.400 -0.227 0.000 1.111 72 E CB -1.857 27.900 29.700 0.094 0.000 1.561 72 E HN 0.579 nan 8.360 nan 0.000 0.450 73 S N 0.631 116.278 115.700 -0.089 0.000 2.579 73 S HA 0.288 4.757 4.470 -0.002 0.000 0.275 73 S C 0.455 175.101 174.600 0.076 0.000 1.345 73 S CA 0.235 58.468 58.200 0.055 0.000 1.031 73 S CB 1.045 64.197 63.200 -0.080 0.000 0.892 73 S HN 0.177 nan 8.310 nan 0.000 0.529 74 T N 3.338 118.045 114.554 0.256 0.000 2.779 74 T HA 0.533 4.881 4.350 -0.002 0.000 0.280 74 T C -0.736 174.106 174.700 0.237 0.000 0.987 74 T CA -0.533 61.694 62.100 0.212 0.000 0.966 74 T CB 0.567 69.553 68.868 0.196 0.000 0.933 74 T HN 0.160 nan 8.240 nan 0.000 0.442 75 L N 3.092 124.364 121.223 0.083 0.000 2.334 75 L HA 0.519 4.857 4.340 -0.002 0.000 0.270 75 L C 0.317 177.145 176.870 -0.069 0.000 1.018 75 L CA -0.667 54.245 54.840 0.121 0.000 0.811 75 L CB 1.012 43.093 42.059 0.036 0.000 1.271 75 L HN 0.613 nan 8.230 nan 0.000 0.443 76 H N 2.121 121.238 119.070 0.079 0.000 2.538 76 H HA 0.457 5.012 4.556 -0.001 0.000 0.353 76 H C -0.967 174.378 175.328 0.028 0.000 1.109 76 H CA -0.696 55.381 56.048 0.049 0.000 1.192 76 H CB 2.310 32.094 29.762 0.038 0.000 1.555 76 H HN 0.325 nan 8.280 nan 0.000 0.518 77 L N 3.661 124.947 121.223 0.106 0.000 2.312 77 L HA 0.354 4.692 4.340 -0.002 0.000 0.281 77 L C 0.101 177.013 176.870 0.070 0.000 1.070 77 L CA -0.739 54.141 54.840 0.067 0.000 0.805 77 L CB 1.275 43.355 42.059 0.036 0.000 1.174 77 L HN 0.385 nan 8.230 nan 0.000 0.434 78 V N 1.871 121.814 119.914 0.048 0.000 3.130 78 V HA 0.540 4.659 4.120 -0.002 0.000 0.310 78 V C -0.551 175.557 176.094 0.022 0.000 1.158 78 V CA -1.057 61.264 62.300 0.035 0.000 1.029 78 V CB 2.110 33.950 31.823 0.028 0.000 1.057 78 V HN 0.537 nan 8.190 nan 0.000 0.436 79 L N 2.691 123.924 121.223 0.017 0.000 2.350 79 L HA 0.551 4.889 4.340 -0.002 0.000 0.275 79 L C 1.150 178.026 176.870 0.010 0.000 1.099 79 L CA -0.671 54.176 54.840 0.012 0.000 0.808 79 L CB 1.260 43.326 42.059 0.011 0.000 1.149 79 L HN 0.972 nan 8.230 nan 0.000 0.442 80 R N 0.000 120.505 120.500 0.009 0.000 2.786 80 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 80 R CA 0.000 56.104 56.100 0.007 0.000 0.921 80 R CB 0.000 30.305 30.300 0.008 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535