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_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGGGGGG GGGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSDYNIQ KESTLHLVLR L 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 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 Q N 2.598 122.323 119.800 -0.125 0.000 2.256 2 Q HA 0.832 5.175 4.340 0.004 0.000 0.257 2 Q C -0.782 174.969 176.000 -0.415 0.000 0.936 2 Q CA -0.793 54.897 55.803 -0.188 0.000 0.903 2 Q CB 2.673 31.349 28.738 -0.103 0.000 1.263 2 Q HN 0.712 nan 8.270 nan 0.000 0.440 3 I N -2.187 118.122 120.570 -0.436 0.000 3.002 3 I HA 0.646 4.818 4.170 0.004 0.000 0.310 3 I C -1.269 174.536 176.117 -0.519 0.000 1.087 3 I CA -1.221 59.700 61.300 -0.632 0.000 1.017 3 I CB 1.660 39.462 38.000 -0.331 0.000 1.226 3 I HN 0.273 nan 8.210 nan 0.000 0.443 4 F N 2.399 122.330 119.950 -0.033 0.000 2.492 4 F HA 0.765 5.294 4.527 0.003 0.000 0.327 4 F C -0.119 175.642 175.800 -0.065 0.000 1.079 4 F CA -1.240 56.735 58.000 -0.042 0.000 0.967 4 F CB 1.891 40.868 39.000 -0.038 0.000 1.169 4 F HN 0.130 nan 8.300 nan 0.000 0.472 5 V N 2.001 121.986 119.914 0.118 0.000 2.588 5 V HA 0.376 4.498 4.120 0.004 0.000 0.304 5 V C -0.406 175.667 176.094 -0.033 0.000 1.042 5 V CA -1.326 60.977 62.300 0.005 0.000 0.877 5 V CB 2.006 33.832 31.823 0.005 0.000 0.996 5 V HN 0.666 nan 8.190 nan 0.000 0.425 6 K N 3.110 123.434 120.400 -0.126 0.000 2.262 6 K HA 0.467 4.789 4.320 0.004 0.000 0.282 6 K C 0.332 176.920 176.600 -0.020 0.000 1.066 6 K CA -0.234 55.998 56.287 -0.091 0.000 0.901 6 K CB 1.076 33.484 32.500 -0.153 0.000 1.089 6 K HN 0.973 nan 8.250 nan 0.000 0.476 7 T N 0.591 115.146 114.554 0.001 0.000 2.810 7 T HA 0.205 4.557 4.350 0.004 0.000 0.277 7 T C 1.595 176.310 174.700 0.025 0.000 0.973 7 T CA -0.724 61.385 62.100 0.014 0.000 0.949 7 T CB 0.571 69.445 68.868 0.010 0.000 1.075 7 T HN 0.560 nan 8.240 nan 0.000 0.537 8 L N 0.587 121.825 121.223 0.024 0.000 2.201 8 L HA 0.007 4.349 4.340 0.004 0.000 0.212 8 L C 2.802 179.684 176.870 0.021 0.000 1.105 8 L CA 1.493 56.348 54.840 0.025 0.000 0.775 8 L CB -0.846 41.224 42.059 0.020 0.000 0.913 8 L HN 0.969 nan 8.230 nan 0.000 0.440 9 T N -3.855 110.708 114.554 0.016 0.000 3.169 9 T HA 0.274 4.626 4.350 0.004 0.000 0.250 9 T C 1.391 176.098 174.700 0.013 0.000 1.111 9 T CA 0.381 62.489 62.100 0.012 0.000 1.010 9 T CB 0.477 69.350 68.868 0.008 0.000 0.984 9 T HN 0.457 nan 8.240 nan 0.000 0.537 10 G N 1.320 110.130 108.800 0.017 0.000 2.157 10 G HA2 -0.237 3.725 3.960 0.004 0.000 0.248 10 G HA3 -0.237 3.725 3.960 0.004 0.000 0.248 10 G C -0.016 174.888 174.900 0.007 0.000 0.979 10 G CA 0.007 45.118 45.100 0.018 0.000 0.650 10 G HN 0.651 nan 8.290 nan 0.000 0.529 11 K N 0.403 120.805 120.400 0.003 0.000 2.126 11 K HA 0.559 4.881 4.320 0.004 0.000 0.257 11 K C -0.047 176.546 176.600 -0.012 0.000 1.007 11 K CA 0.131 56.415 56.287 -0.005 0.000 0.928 11 K CB 0.737 33.235 32.500 -0.003 0.000 1.013 11 K HN 0.092 nan 8.250 nan 0.000 0.473 12 T N 2.360 116.901 114.554 -0.022 0.000 2.792 12 T HA 0.483 4.835 4.350 0.004 0.000 0.280 12 T C -0.124 174.567 174.700 -0.015 0.000 0.990 12 T CA -0.764 61.319 62.100 -0.028 0.000 0.960 12 T CB 0.358 69.188 68.868 -0.064 0.000 0.939 12 T HN 0.526 nan 8.240 nan 0.000 0.439 13 I N -0.533 120.048 120.570 0.018 0.000 2.892 13 I HA 0.793 4.966 4.170 0.004 0.000 0.306 13 I C -0.663 175.524 176.117 0.117 0.000 1.078 13 I CA -0.898 60.427 61.300 0.042 0.000 1.032 13 I CB 2.471 40.489 38.000 0.031 0.000 1.229 13 I HN 0.323 nan 8.210 nan 0.000 0.435 14 T N 5.026 119.657 114.554 0.129 0.000 2.824 14 T HA 0.673 5.025 4.350 0.004 0.000 0.280 14 T C -0.305 174.452 174.700 0.096 0.000 0.995 14 T CA -0.440 61.786 62.100 0.210 0.000 1.009 14 T CB 1.361 70.365 68.868 0.227 0.000 0.955 14 T HN 0.382 nan 8.240 nan 0.000 0.452 15 L N 2.178 123.431 121.223 0.050 0.000 2.341 15 L HA 0.579 4.922 4.340 0.004 0.000 0.267 15 L C 0.080 176.936 176.870 -0.023 0.000 1.009 15 L CA -1.129 53.713 54.840 0.004 0.000 0.819 15 L CB 1.702 43.752 42.059 -0.017 0.000 1.323 15 L HN 0.412 nan 8.230 nan 0.000 0.425 16 E N 2.831 123.019 120.200 -0.019 0.000 2.109 16 E HA 0.484 4.837 4.350 0.004 0.000 0.278 16 E C -0.881 175.698 176.600 -0.036 0.000 0.954 16 E CA -0.230 56.153 56.400 -0.028 0.000 0.779 16 E CB 2.328 32.020 29.700 -0.013 0.000 1.093 16 E HN 0.420 nan 8.360 nan 0.000 0.401 17 V N -0.226 119.657 119.914 -0.052 0.000 3.130 17 V HA 0.596 4.719 4.120 0.004 0.000 0.310 17 V C -0.397 175.666 176.094 -0.052 0.000 1.158 17 V CA -1.045 61.224 62.300 -0.052 0.000 1.029 17 V CB 2.698 34.480 31.823 -0.069 0.000 1.057 17 V HN 0.314 nan 8.190 nan 0.000 0.436 18 E N 1.492 121.665 120.200 -0.044 0.000 2.207 18 E HA 0.477 4.829 4.350 0.004 0.000 0.270 18 E C -2.265 174.308 176.600 -0.046 0.000 0.927 18 E CA -2.236 54.139 56.400 -0.041 0.000 0.799 18 E CB 2.087 31.770 29.700 -0.030 0.000 1.172 18 E HN 0.476 nan 8.360 nan 0.000 0.404 19 P HA -0.165 nan 4.420 nan 0.000 0.218 19 P C 1.056 178.336 177.300 -0.034 0.000 1.146 19 P CA 1.439 64.511 63.100 -0.047 0.000 0.813 19 P CB 0.239 31.913 31.700 -0.042 0.000 0.778 20 S N -2.711 112.972 115.700 -0.028 0.000 2.607 20 S HA 0.001 4.473 4.470 0.004 0.000 0.224 20 S C 0.610 175.199 174.600 -0.017 0.000 0.969 20 S CA -0.023 58.164 58.200 -0.022 0.000 0.927 20 S CB -0.874 62.314 63.200 -0.019 0.000 0.772 20 S HN 0.032 nan 8.310 nan 0.000 0.533 21 D N 3.682 124.069 120.400 -0.021 0.000 2.424 21 D HA 0.243 4.885 4.640 0.004 0.000 0.244 21 D C 0.730 177.027 176.300 -0.006 0.000 1.134 21 D CA 0.442 54.432 54.000 -0.016 0.000 0.881 21 D CB 1.261 42.047 40.800 -0.023 0.000 1.191 21 D HN 0.469 nan 8.370 nan 0.000 0.445 22 T N -0.646 113.908 114.554 0.001 0.000 2.828 22 T HA 0.141 4.493 4.350 0.004 0.000 0.290 22 T C 1.751 176.461 174.700 0.017 0.000 1.019 22 T CA -0.857 61.251 62.100 0.014 0.000 1.031 22 T CB 0.694 69.569 68.868 0.013 0.000 1.001 22 T HN 0.095 nan 8.240 nan 0.000 0.531 23 I N 0.722 121.313 120.570 0.035 0.000 2.208 23 I HA -0.101 4.071 4.170 0.004 0.000 0.245 23 I C 2.535 178.660 176.117 0.013 0.000 1.097 23 I CA 1.345 62.661 61.300 0.027 0.000 1.363 23 I CB -1.479 36.550 38.000 0.048 0.000 1.051 23 I HN 0.712 nan 8.210 nan 0.000 0.413 24 E N 0.316 120.525 120.200 0.015 0.000 2.208 24 E HA -0.167 4.185 4.350 0.004 0.000 0.193 24 E C 1.918 178.520 176.600 0.004 0.000 0.988 24 E CA 0.429 56.835 56.400 0.009 0.000 0.828 24 E CB -0.501 29.206 29.700 0.011 0.000 0.763 24 E HN 0.518 nan 8.360 nan 0.000 0.478 25 N N 1.137 119.838 118.700 0.002 0.000 2.166 25 N HA -0.126 4.617 4.740 0.004 0.000 0.186 25 N C 1.847 177.353 175.510 -0.006 0.000 1.019 25 N CA 1.036 54.085 53.050 -0.002 0.000 0.856 25 N CB 0.168 38.652 38.487 -0.004 0.000 0.993 25 N HN -0.014 nan 8.380 nan 0.000 0.426 26 V N 1.548 121.457 119.914 -0.009 0.000 2.358 26 V HA -0.142 3.981 4.120 0.004 0.000 0.246 26 V C 2.453 178.541 176.094 -0.010 0.000 1.047 26 V CA 1.380 63.670 62.300 -0.016 0.000 1.035 26 V CB -0.406 31.402 31.823 -0.026 0.000 0.658 26 V HN 0.284 nan 8.190 nan 0.000 0.452 27 K N 0.147 120.544 120.400 -0.005 0.000 2.103 27 K HA -0.164 4.158 4.320 0.004 0.000 0.207 27 K C 2.267 178.868 176.600 0.001 0.000 1.048 27 K CA 1.512 57.799 56.287 -0.001 0.000 0.930 27 K CB -0.369 32.133 32.500 0.003 0.000 0.716 27 K HN 0.485 nan 8.250 nan 0.000 0.444 28 A N 1.571 124.391 122.820 0.000 0.000 1.930 28 A HA -0.168 4.154 4.320 0.004 0.000 0.217 28 A C 1.822 179.405 177.584 -0.000 0.000 1.175 28 A CA 1.375 53.412 52.037 0.001 0.000 0.627 28 A CB -0.209 18.791 19.000 0.000 0.000 0.815 28 A HN 0.195 nan 8.150 nan 0.000 0.443 29 K N -0.462 119.937 120.400 -0.003 0.000 2.147 29 K HA -0.019 4.303 4.320 0.004 0.000 0.205 29 K C 1.674 178.274 176.600 0.000 0.000 1.049 29 K CA 1.302 57.587 56.287 -0.003 0.000 0.936 29 K CB -0.312 32.183 32.500 -0.007 0.000 0.722 29 K HN 0.541 nan 8.250 nan 0.000 0.446 30 I N 1.318 121.889 120.570 0.000 0.000 2.202 30 I HA -0.300 3.872 4.170 0.004 0.000 0.242 30 I C 2.454 178.574 176.117 0.005 0.000 1.091 30 I CA 1.312 62.615 61.300 0.004 0.000 1.368 30 I CB -0.227 37.775 38.000 0.004 0.000 1.058 30 I HN 0.209 nan 8.210 nan 0.000 0.410 31 Q N 0.524 120.326 119.800 0.004 0.000 2.061 31 Q HA -0.242 4.100 4.340 0.004 0.000 0.204 31 Q C 1.820 177.823 176.000 0.004 0.000 0.984 31 Q CA 1.658 57.463 55.803 0.004 0.000 0.846 31 Q CB -0.256 28.484 28.738 0.004 0.000 0.902 31 Q HN 0.508 nan 8.270 nan 0.000 0.421 32 D N 0.603 121.005 120.400 0.003 0.000 2.158 32 D HA -0.155 4.487 4.640 0.004 0.000 0.197 32 D C 1.641 177.944 176.300 0.004 0.000 0.995 32 D CA 1.077 55.079 54.000 0.003 0.000 0.846 32 D CB -0.042 40.759 40.800 0.002 0.000 0.941 32 D HN 0.071 nan 8.370 nan 0.000 0.456 33 K N 0.928 121.331 120.400 0.005 0.000 2.365 33 K HA -0.051 4.271 4.320 0.004 0.000 0.199 33 K C 0.748 177.352 176.600 0.006 0.000 1.045 33 K CA 0.357 56.648 56.287 0.007 0.000 0.962 33 K CB -0.022 32.483 32.500 0.010 0.000 0.759 33 K HN 0.512 nan 8.250 nan 0.000 0.469 34 E N -0.355 119.849 120.200 0.005 0.000 2.916 34 E HA 0.418 4.770 4.350 0.004 0.000 0.217 34 E C -0.180 176.423 176.600 0.004 0.000 1.100 34 E CA -0.589 55.814 56.400 0.005 0.000 0.891 34 E CB 0.578 30.282 29.700 0.005 0.000 1.311 34 E HN 0.046 nan 8.360 nan 0.000 0.421 35 G N 1.081 109.883 108.800 0.003 0.000 5.374 35 G HA2 0.302 4.264 3.960 0.004 0.000 0.198 35 G HA3 0.302 4.264 3.960 0.004 0.000 0.198 35 G C 0.173 175.075 174.900 0.002 0.000 0.812 35 G CA -0.191 44.911 45.100 0.003 0.000 0.614 35 G HN 0.448 nan 8.290 nan 0.000 0.357 36 G N -0.684 108.118 108.800 0.002 0.000 4.238 36 G HA2 0.500 4.462 3.960 0.004 0.000 0.292 36 G HA3 0.500 4.462 3.960 0.004 0.000 0.292 36 G C 0.620 175.521 174.900 0.002 0.000 1.036 36 G CA 0.743 45.844 45.100 0.002 0.000 0.812 36 G HN 0.732 nan 8.290 nan 0.000 0.489 37 G N 0.248 109.049 108.800 0.002 0.000 2.482 37 G HA2 0.360 4.322 3.960 0.004 0.000 0.184 37 G HA3 0.360 4.322 3.960 0.004 0.000 0.184 37 G C 1.558 176.459 174.900 0.001 0.000 1.331 37 G CA 0.967 46.068 45.100 0.001 0.000 0.668 37 G HN 0.373 nan 8.290 nan 0.000 0.631 38 G N 0.428 109.229 108.800 0.002 0.000 2.574 38 G HA2 0.182 4.144 3.960 0.004 0.000 0.220 38 G HA3 0.182 4.144 3.960 0.004 0.000 0.220 38 G C 1.550 176.451 174.900 0.002 0.000 1.173 38 G CA 2.556 47.657 45.100 0.002 0.000 0.772 38 G HN 1.892 nan 8.290 nan 0.000 0.585 39 G N -1.117 107.684 108.800 0.002 0.000 4.731 39 G HA2 0.040 4.002 3.960 0.004 0.000 0.266 39 G HA3 0.040 4.002 3.960 0.004 0.000 0.266 39 G C 1.187 176.088 174.900 0.002 0.000 1.635 39 G CA 0.847 45.948 45.100 0.002 0.000 1.229 39 G HN 1.448 nan 8.290 nan 0.000 0.663 40 G N 0.837 109.638 108.800 0.002 0.000 2.803 40 G HA2 0.558 4.520 3.960 0.004 0.000 0.177 40 G HA3 0.558 4.520 3.960 0.004 0.000 0.177 40 G C 0.873 175.774 174.900 0.002 0.000 1.629 40 G CA 0.694 45.795 45.100 0.002 0.000 1.077 40 G HN 1.660 nan 8.290 nan 0.000 0.556 41 G N -1.545 107.256 108.800 0.002 0.000 2.372 41 G HA2 0.583 4.545 3.960 0.004 0.000 0.283 41 G HA3 0.583 4.545 3.960 0.004 0.000 0.283 41 G C -0.098 174.803 174.900 0.002 0.000 1.177 41 G CA 0.395 45.497 45.100 0.002 0.000 0.842 41 G HN 1.452 nan 8.290 nan 0.000 0.503 42 G N -0.190 108.612 108.800 0.003 0.000 1.824 42 G HA2 0.652 4.614 3.960 0.004 0.000 0.294 42 G HA3 0.652 4.614 3.960 0.004 0.000 0.294 42 G C -0.410 174.493 174.900 0.004 0.000 1.796 42 G CA 0.377 45.479 45.100 0.003 0.000 0.919 42 G HN 1.610 nan 8.290 nan 0.000 0.595 43 G N 0.193 108.996 108.800 0.004 0.000 2.368 43 G HA2 0.550 4.512 3.960 0.004 0.000 0.293 43 G HA3 0.550 4.512 3.960 0.004 0.000 0.293 43 G C -1.338 173.565 174.900 0.005 0.000 1.467 43 G CA -0.827 44.276 45.100 0.005 0.000 0.804 43 G HN 0.706 nan 8.290 nan 0.000 0.535 44 I N 1.926 122.500 120.570 0.006 0.000 2.359 44 I HA 0.315 4.487 4.170 0.004 0.000 0.294 44 I C -1.953 174.168 176.117 0.006 0.000 0.987 44 I CA -1.982 59.322 61.300 0.006 0.000 1.225 44 I CB 2.314 40.318 38.000 0.007 0.000 1.366 44 I HN 0.177 nan 8.210 nan 0.000 0.466 45 P HA 0.189 nan 4.420 nan 0.000 0.272 45 P C -2.197 175.107 177.300 0.007 0.000 1.230 45 P CA -1.338 61.765 63.100 0.006 0.000 0.788 45 P CB -0.019 31.685 31.700 0.006 0.000 0.949 46 P HA -0.187 nan 4.420 nan 0.000 0.216 46 P C 0.959 178.265 177.300 0.009 0.000 1.150 46 P CA 1.553 64.658 63.100 0.008 0.000 0.837 46 P CB -0.245 31.459 31.700 0.007 0.000 0.786 47 D N -0.653 119.752 120.400 0.008 0.000 2.363 47 D HA -0.136 4.506 4.640 0.004 0.000 0.220 47 D C 1.295 177.601 176.300 0.009 0.000 0.994 47 D CA 0.674 54.679 54.000 0.009 0.000 0.890 47 D CB -0.523 40.283 40.800 0.009 0.000 0.906 47 D HN 0.263 nan 8.370 nan 0.000 0.530 48 Q N -0.324 119.481 119.800 0.009 0.000 2.360 48 Q HA 0.143 4.485 4.340 0.004 0.000 0.202 48 Q C 0.168 176.174 176.000 0.010 0.000 0.915 48 Q CA 0.158 55.966 55.803 0.009 0.000 0.943 48 Q CB 0.620 29.363 28.738 0.008 0.000 1.064 48 Q HN 0.379 nan 8.270 nan 0.000 0.511 49 Q N 0.191 119.997 119.800 0.010 0.000 2.377 49 Q HA 0.503 4.845 4.340 0.004 0.000 0.271 49 Q C -0.686 175.321 176.000 0.012 0.000 1.077 49 Q CA -0.812 54.998 55.803 0.012 0.000 0.820 49 Q CB 1.936 30.681 28.738 0.012 0.000 1.347 49 Q HN -0.075 nan 8.270 nan 0.000 0.444 50 R N 1.206 121.714 120.500 0.013 0.000 2.795 50 R HA 0.580 4.923 4.340 0.004 0.000 0.275 50 R C -1.081 175.228 176.300 0.015 0.000 0.981 50 R CA -0.836 55.270 56.100 0.010 0.000 0.917 50 R CB 1.431 31.735 30.300 0.008 0.000 1.202 50 R HN 0.564 nan 8.270 nan 0.000 0.469 51 L N 2.549 123.775 121.223 0.005 0.000 2.322 51 L HA 0.512 4.855 4.340 0.004 0.000 0.279 51 L C -0.278 176.598 176.870 0.010 0.000 1.036 51 L CA -0.830 54.019 54.840 0.014 0.000 0.807 51 L CB 1.166 43.219 42.059 -0.009 0.000 1.226 51 L HN 0.263 nan 8.230 nan 0.000 0.433 52 I N 2.905 123.514 120.570 0.066 0.000 2.509 52 I HA 0.372 4.545 4.170 0.004 0.000 0.293 52 I C -0.788 175.435 176.117 0.176 0.000 1.020 52 I CA -0.493 60.848 61.300 0.068 0.000 1.088 52 I CB 1.661 39.688 38.000 0.045 0.000 1.267 52 I HN 0.331 nan 8.210 nan 0.000 0.430 53 F N 5.424 125.345 119.950 -0.050 0.000 2.507 53 F HA 0.678 5.206 4.527 0.002 0.000 0.328 53 F C 0.690 176.487 175.800 -0.006 0.000 1.136 53 F CA -0.831 57.161 58.000 -0.013 0.000 0.930 53 F CB 1.631 40.587 39.000 -0.073 0.000 1.166 53 F HN 0.740 nan 8.300 nan 0.000 0.436 54 A N 4.168 126.631 122.820 -0.594 0.000 2.596 54 A HA 0.144 4.466 4.320 0.004 0.000 0.300 54 A C 1.670 179.077 177.584 -0.295 0.000 1.495 54 A CA 1.612 53.307 52.037 -0.570 0.000 0.769 54 A CB -2.119 16.309 19.000 -0.954 0.000 1.047 54 A HN 2.729 nan 8.150 nan 0.000 0.436 55 G N -1.604 107.085 108.800 -0.185 0.000 2.179 55 G HA2 -0.293 3.669 3.960 0.004 0.000 0.260 55 G HA3 -0.293 3.669 3.960 0.004 0.000 0.260 55 G C 0.115 174.967 174.900 -0.079 0.000 0.977 55 G CA 1.436 46.462 45.100 -0.123 0.000 0.641 55 G HN 1.741 nan 8.290 nan 0.000 0.533 56 K N 0.644 121.003 120.400 -0.069 0.000 2.206 56 K HA 0.562 4.884 4.320 0.004 0.000 0.264 56 K C 0.218 176.791 176.600 -0.046 0.000 0.967 56 K CA -0.717 55.551 56.287 -0.032 0.000 0.844 56 K CB 0.921 33.424 32.500 0.005 0.000 1.099 56 K HN 0.200 nan 8.250 nan 0.000 0.441 57 Q N 4.716 124.494 119.800 -0.036 0.000 2.296 57 Q HA 0.169 4.511 4.340 0.004 0.000 0.262 57 Q C -0.852 175.082 176.000 -0.111 0.000 0.981 57 Q CA -0.381 55.393 55.803 -0.047 0.000 0.905 57 Q CB 0.642 29.373 28.738 -0.012 0.000 1.186 57 Q HN 0.574 nan 8.270 nan 0.000 0.399 58 L N 3.623 124.731 121.223 -0.191 0.000 2.371 58 L HA 0.339 4.681 4.340 0.004 0.000 0.272 58 L C 0.238 177.082 176.870 -0.044 0.000 1.124 58 L CA -0.484 54.151 54.840 -0.342 0.000 0.816 58 L CB 0.852 42.674 42.059 -0.396 0.000 1.129 58 L HN 0.608 nan 8.230 nan 0.000 0.448 59 E N 1.267 121.548 120.200 0.135 0.000 2.235 59 E HA 0.316 4.669 4.350 0.004 0.000 0.265 59 E C -1.129 175.554 176.600 0.137 0.000 0.940 59 E CA -0.802 55.679 56.400 0.136 0.000 0.819 59 E CB 1.770 31.562 29.700 0.155 0.000 1.206 59 E HN 0.393 nan 8.360 nan 0.000 0.409 60 D N -0.467 119.982 120.400 0.081 0.000 2.360 60 D HA 0.333 4.975 4.640 0.004 0.000 0.242 60 D C 0.938 177.273 176.300 0.058 0.000 1.184 60 D CA 0.775 54.813 54.000 0.063 0.000 0.930 60 D CB 0.631 41.455 40.800 0.039 0.000 1.161 60 D HN 0.641 nan 8.370 nan 0.000 0.447 61 G N 0.710 109.536 108.800 0.043 0.000 2.160 61 G HA2 -0.262 3.700 3.960 0.004 0.000 0.244 61 G HA3 -0.262 3.700 3.960 0.004 0.000 0.244 61 G C 0.171 175.085 174.900 0.022 0.000 1.022 61 G CA 0.038 45.154 45.100 0.027 0.000 0.741 61 G HN 0.478 nan 8.290 nan 0.000 0.508 62 R N -0.785 119.742 120.500 0.044 0.000 2.774 62 R HA 0.701 5.043 4.340 0.004 0.000 0.272 62 R C 0.079 176.412 176.300 0.054 0.000 1.000 62 R CA -0.239 55.880 56.100 0.032 0.000 0.906 62 R CB 1.512 31.853 30.300 0.068 0.000 1.227 62 R HN 0.361 nan 8.270 nan 0.000 0.468 63 T N -1.972 112.596 114.554 0.023 0.000 2.948 63 T HA 0.365 4.717 4.350 0.004 0.000 0.285 63 T C 1.480 176.221 174.700 0.069 0.000 1.019 63 T CA -0.964 61.154 62.100 0.030 0.000 1.013 63 T CB 0.902 69.766 68.868 -0.006 0.000 1.117 63 T HN 0.429 nan 8.240 nan 0.000 0.533 64 L N 1.018 122.262 121.223 0.035 0.000 2.042 64 L HA -0.140 4.202 4.340 0.004 0.000 0.210 64 L C 3.167 180.038 176.870 0.002 0.000 1.076 64 L CA 1.898 56.745 54.840 0.013 0.000 0.749 64 L CB -0.858 41.164 42.059 -0.062 0.000 0.893 64 L HN 0.958 nan 8.230 nan 0.000 0.432 65 S N -1.098 114.589 115.700 -0.022 0.000 2.399 65 S HA -0.204 4.268 4.470 0.004 0.000 0.231 65 S C 1.539 176.113 174.600 -0.044 0.000 1.022 65 S CA 1.289 59.469 58.200 -0.033 0.000 0.983 65 S CB -0.474 62.705 63.200 -0.035 0.000 0.803 65 S HN 0.381 nan 8.310 nan 0.000 0.480 66 D N 0.651 121.005 120.400 -0.077 0.000 2.265 66 D HA -0.071 4.571 4.640 0.004 0.000 0.208 66 D C 0.681 176.798 176.300 -0.305 0.000 0.977 66 D CA 1.092 54.972 54.000 -0.201 0.000 0.871 66 D CB -0.278 40.345 40.800 -0.296 0.000 0.925 66 D HN 0.631 nan 8.370 nan 0.000 0.485 67 Y N -0.363 119.926 120.300 -0.018 0.000 2.507 67 Y HA 0.118 4.670 4.550 0.002 0.000 0.254 67 Y C 0.574 176.484 175.900 0.017 0.000 1.171 67 Y CA -0.543 57.568 58.100 0.018 0.000 1.238 67 Y CB -0.034 38.440 38.460 0.022 0.000 1.148 67 Y HN -0.203 nan 8.280 nan 0.000 0.525 68 N N 1.270 120.014 118.700 0.074 0.000 2.716 68 N HA -0.240 4.502 4.740 0.004 0.000 0.250 68 N C -0.935 174.561 175.510 -0.024 0.000 1.033 68 N CA 0.345 53.418 53.050 0.038 0.000 0.727 68 N CB -1.371 37.161 38.487 0.076 0.000 0.950 68 N HN 0.414 nan 8.380 nan 0.000 0.541 69 I N 1.094 121.561 120.570 -0.172 0.000 2.363 69 I HA 0.070 4.242 4.170 0.004 0.000 0.292 69 I C 1.067 177.044 176.117 -0.233 0.000 1.075 69 I CA -0.014 61.028 61.300 -0.430 0.000 1.333 69 I CB 0.621 38.253 38.000 -0.613 0.000 1.415 69 I HN 0.227 nan 8.210 nan 0.000 0.502 70 Q N 5.490 125.187 119.800 -0.172 0.000 2.286 70 Q HA 0.380 4.722 4.340 0.004 0.000 0.250 70 Q C -0.343 175.578 176.000 -0.131 0.000 1.021 70 Q CA -1.193 54.547 55.803 -0.106 0.000 0.930 70 Q CB 1.680 30.393 28.738 -0.041 0.000 1.266 70 Q HN 0.495 nan 8.270 nan 0.000 0.491 71 K N 0.364 120.698 120.400 -0.110 0.000 2.527 71 K HA -0.092 4.230 4.320 0.004 0.000 0.278 71 K C -0.560 175.942 176.600 -0.164 0.000 0.981 71 K CA 0.492 56.691 56.287 -0.147 0.000 1.009 71 K CB 0.288 32.731 32.500 -0.095 0.000 0.895 71 K HN 0.665 nan 8.250 nan 0.000 0.493 72 E N -0.653 119.342 120.200 -0.341 0.000 3.496 72 E HA -0.193 4.159 4.350 0.004 0.000 0.300 72 E C -0.840 175.643 176.600 -0.194 0.000 0.877 72 E CA 0.796 56.961 56.400 -0.392 0.000 1.050 72 E CB -1.449 28.264 29.700 0.021 0.000 1.532 72 E HN 0.703 nan 8.360 nan 0.000 0.447 73 S N 0.720 116.306 115.700 -0.190 0.000 2.572 73 S HA 0.226 4.698 4.470 0.004 0.000 0.279 73 S C 0.294 174.897 174.600 0.006 0.000 1.341 73 S CA 0.070 58.271 58.200 0.002 0.000 1.043 73 S CB 1.197 64.338 63.200 -0.099 0.000 0.887 73 S HN 0.151 nan 8.310 nan 0.000 0.516 74 T N 3.735 118.411 114.554 0.203 0.000 2.771 74 T HA 0.491 4.843 4.350 0.004 0.000 0.281 74 T C -0.241 174.562 174.700 0.171 0.000 0.982 74 T CA -0.484 61.715 62.100 0.165 0.000 0.978 74 T CB 0.311 69.269 68.868 0.151 0.000 0.930 74 T HN 0.330 nan 8.240 nan 0.000 0.447 75 L N 3.371 124.625 121.223 0.052 0.000 2.334 75 L HA 0.555 4.897 4.340 0.004 0.000 0.272 75 L C 0.195 177.015 176.870 -0.084 0.000 1.020 75 L CA -1.108 53.784 54.840 0.087 0.000 0.812 75 L CB 1.172 43.254 42.059 0.038 0.000 1.264 75 L HN 0.555 nan 8.230 nan 0.000 0.439 76 H N 2.393 121.504 119.070 0.068 0.000 2.489 76 H HA 0.326 4.884 4.556 0.003 0.000 0.343 76 H C -0.960 174.384 175.328 0.025 0.000 1.086 76 H CA -0.864 55.210 56.048 0.043 0.000 1.198 76 H CB 2.852 32.633 29.762 0.032 0.000 1.490 76 H HN 0.216 nan 8.280 nan 0.000 0.504 77 L N 4.390 125.679 121.223 0.109 0.000 2.326 77 L HA 0.244 4.586 4.340 0.004 0.000 0.278 77 L C -0.156 176.757 176.870 0.070 0.000 1.092 77 L CA -0.261 54.620 54.840 0.068 0.000 0.810 77 L CB 0.891 42.973 42.059 0.038 0.000 1.153 77 L HN 0.485 nan 8.230 nan 0.000 0.439 78 V N 2.815 122.758 119.914 0.048 0.000 3.102 78 V HA 0.610 4.733 4.120 0.004 0.000 0.312 78 V C -0.603 175.504 176.094 0.022 0.000 1.135 78 V CA -1.112 61.209 62.300 0.034 0.000 1.022 78 V CB 1.936 33.774 31.823 0.026 0.000 1.056 78 V HN 0.583 nan 8.190 nan 0.000 0.436 79 L N 2.066 123.299 121.223 0.017 0.000 2.325 79 L HA 0.673 5.015 4.340 0.004 0.000 0.279 79 L C 0.244 177.119 176.870 0.009 0.000 1.054 79 L CA -0.528 54.319 54.840 0.012 0.000 0.804 79 L CB 1.576 43.642 42.059 0.011 0.000 1.200 79 L HN 0.863 nan 8.230 nan 0.000 0.436 80 R N 3.819 124.325 120.500 0.009 0.000 2.494 80 R HA 0.523 4.865 4.340 0.004 0.000 0.284 80 R C -1.344 174.961 176.300 0.007 0.000 1.525 80 R CA -0.315 55.789 56.100 0.007 0.000 1.460 80 R CB 0.342 30.647 30.300 0.008 0.000 1.134 80 R HN 0.573 nan 8.270 nan 0.000 0.592 81 L N 0.000 121.227 121.223 0.006 0.000 0.000 81 L HA 0.000 4.342 4.340 0.004 0.000 0.000 81 L CA 0.000 54.843 54.840 0.005 0.000 0.000 81 L CB 0.000 42.062 42.059 0.005 0.000 0.000 81 L HN 0.000 nan 8.230 nan 0.000 0.000