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_B 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 Q N 1.908 121.602 119.800 -0.177 0.000 2.256 2 Q HA 0.840 5.180 4.340 0.001 0.000 0.257 2 Q C -0.934 174.788 176.000 -0.464 0.000 0.936 2 Q CA -0.785 54.832 55.803 -0.310 0.000 0.903 2 Q CB 2.678 31.217 28.738 -0.331 0.000 1.263 2 Q HN 0.656 nan 8.270 nan 0.000 0.440 3 I N -2.186 118.057 120.570 -0.544 0.000 3.042 3 I HA 0.651 4.822 4.170 0.001 0.000 0.310 3 I C -1.291 174.387 176.117 -0.732 0.000 1.117 3 I CA -1.193 59.747 61.300 -0.600 0.000 1.003 3 I CB 1.746 39.569 38.000 -0.295 0.000 1.228 3 I HN 0.307 nan 8.210 nan 0.000 0.443 4 F N 2.403 122.323 119.950 -0.050 0.000 2.520 4 F HA 0.720 5.248 4.527 0.001 0.000 0.322 4 F C -0.318 175.433 175.800 -0.083 0.000 1.103 4 F CA -0.993 56.974 58.000 -0.056 0.000 0.926 4 F CB 2.126 41.096 39.000 -0.050 0.000 1.154 4 F HN 0.114 nan 8.300 nan 0.000 0.453 5 V N 2.736 122.701 119.914 0.085 0.000 2.487 5 V HA 0.352 4.473 4.120 0.001 0.000 0.298 5 V C -0.344 175.738 176.094 -0.020 0.000 1.028 5 V CA -1.254 61.042 62.300 -0.006 0.000 0.860 5 V CB 1.801 33.617 31.823 -0.012 0.000 0.991 5 V HN 0.650 nan 8.190 nan 0.000 0.427 6 K N 3.314 123.654 120.400 -0.101 0.000 2.276 6 K HA 0.460 4.781 4.320 0.001 0.000 0.285 6 K C 0.462 177.068 176.600 0.011 0.000 1.062 6 K CA -0.243 56.013 56.287 -0.051 0.000 0.918 6 K CB 0.933 33.387 32.500 -0.077 0.000 1.055 6 K HN 0.940 nan 8.250 nan 0.000 0.477 7 T N 0.548 115.117 114.554 0.024 0.000 2.862 7 T HA 0.201 4.552 4.350 0.001 0.000 0.276 7 T C 1.499 176.223 174.700 0.040 0.000 0.974 7 T CA -0.730 61.388 62.100 0.030 0.000 0.966 7 T CB 0.586 69.466 68.868 0.021 0.000 1.072 7 T HN 0.557 nan 8.240 nan 0.000 0.538 8 L N 0.716 121.959 121.223 0.034 0.000 2.265 8 L HA -0.008 4.332 4.340 0.001 0.000 0.215 8 L C 2.905 179.791 176.870 0.026 0.000 1.117 8 L CA 1.519 56.378 54.840 0.032 0.000 0.782 8 L CB -0.781 41.293 42.059 0.024 0.000 0.914 8 L HN 1.002 nan 8.230 nan 0.000 0.441 9 T N -4.143 110.425 114.554 0.023 0.000 3.129 9 T HA 0.212 4.562 4.350 0.001 0.000 0.251 9 T C 1.481 176.193 174.700 0.020 0.000 1.117 9 T CA 0.497 62.608 62.100 0.018 0.000 1.034 9 T CB 0.457 69.334 68.868 0.014 0.000 0.968 9 T HN 0.462 nan 8.240 nan 0.000 0.526 10 G N 2.076 110.893 108.800 0.028 0.000 2.175 10 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 10 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 10 G C 0.021 174.934 174.900 0.022 0.000 0.982 10 G CA 0.160 45.278 45.100 0.030 0.000 0.641 10 G HN 0.967 nan 8.290 nan 0.000 0.527 11 K N 0.540 120.950 120.400 0.018 0.000 2.154 11 K HA 0.619 4.939 4.320 0.001 0.000 0.264 11 K C -0.794 175.813 176.600 0.013 0.000 1.008 11 K CA -0.178 56.116 56.287 0.013 0.000 0.937 11 K CB 1.216 33.723 32.500 0.012 0.000 1.002 11 K HN 0.015 nan 8.250 nan 0.000 0.469 12 T N 3.021 117.580 114.554 0.009 0.000 2.779 12 T HA 0.444 4.795 4.350 0.001 0.000 0.280 12 T C -0.175 174.551 174.700 0.042 0.000 0.987 12 T CA -0.638 61.471 62.100 0.016 0.000 0.966 12 T CB 0.494 69.353 68.868 -0.014 0.000 0.933 12 T HN 0.464 nan 8.240 nan 0.000 0.442 13 I N 2.470 123.079 120.570 0.066 0.000 2.474 13 I HA 0.315 4.486 4.170 0.001 0.000 0.294 13 I C 0.299 176.495 176.117 0.131 0.000 1.005 13 I CA -0.703 60.641 61.300 0.073 0.000 1.113 13 I CB 2.040 40.062 38.000 0.037 0.000 1.289 13 I HN 0.496 nan 8.210 nan 0.000 0.436 14 T N 7.082 121.722 114.554 0.143 0.000 2.771 14 T HA 0.565 4.916 4.350 0.001 0.000 0.291 14 T C -0.191 174.507 174.700 -0.003 0.000 0.954 14 T CA -0.332 61.845 62.100 0.128 0.000 1.045 14 T CB 0.540 69.530 68.868 0.203 0.000 0.917 14 T HN 0.254 nan 8.240 nan 0.000 0.484 15 L N 3.110 124.279 121.223 -0.091 0.000 2.354 15 L HA 0.518 4.859 4.340 0.001 0.000 0.269 15 L C 0.381 177.178 176.870 -0.121 0.000 1.005 15 L CA -1.101 53.687 54.840 -0.086 0.000 0.819 15 L CB 1.988 43.997 42.059 -0.083 0.000 1.311 15 L HN 0.698 nan 8.230 nan 0.000 0.423 16 E N 2.168 122.319 120.200 -0.083 0.000 2.146 16 E HA 0.562 4.912 4.350 0.001 0.000 0.282 16 E C -0.941 175.614 176.600 -0.075 0.000 0.989 16 E CA -0.691 55.660 56.400 -0.082 0.000 0.799 16 E CB 1.822 31.489 29.700 -0.055 0.000 1.088 16 E HN 0.373 nan 8.360 nan 0.000 0.397 17 V N -0.105 119.758 119.914 -0.086 0.000 3.130 17 V HA 0.589 4.710 4.120 0.001 0.000 0.310 17 V C -0.710 175.345 176.094 -0.066 0.000 1.158 17 V CA -1.186 61.069 62.300 -0.074 0.000 1.029 17 V CB 1.743 33.513 31.823 -0.088 0.000 1.057 17 V HN 0.863 nan 8.190 nan 0.000 0.436 18 E N 1.119 121.288 120.200 -0.053 0.000 2.263 18 E HA 0.557 4.907 4.350 0.001 0.000 0.264 18 E C -2.518 174.055 176.600 -0.046 0.000 0.923 18 E CA -2.063 54.309 56.400 -0.047 0.000 0.802 18 E CB 1.993 31.672 29.700 -0.035 0.000 1.228 18 E HN 0.360 nan 8.360 nan 0.000 0.417 19 P HA -0.209 nan 4.420 nan 0.000 0.217 19 P C 1.274 178.555 177.300 -0.031 0.000 1.148 19 P CA 1.687 64.763 63.100 -0.040 0.000 0.828 19 P CB 0.044 31.723 31.700 -0.034 0.000 0.783 20 S N -2.581 113.103 115.700 -0.027 0.000 2.561 20 S HA -0.011 4.460 4.470 0.001 0.000 0.225 20 S C 0.613 175.202 174.600 -0.018 0.000 0.977 20 S CA 0.050 58.236 58.200 -0.022 0.000 0.926 20 S CB -0.908 62.280 63.200 -0.020 0.000 0.769 20 S HN 0.046 nan 8.310 nan 0.000 0.533 21 D N 3.742 124.129 120.400 -0.022 0.000 2.424 21 D HA 0.231 4.872 4.640 0.001 0.000 0.244 21 D C 0.694 176.990 176.300 -0.008 0.000 1.134 21 D CA 0.419 54.408 54.000 -0.018 0.000 0.881 21 D CB 1.201 41.985 40.800 -0.028 0.000 1.191 21 D HN 0.458 nan 8.370 nan 0.000 0.445 22 T N -0.578 113.975 114.554 -0.001 0.000 2.860 22 T HA 0.102 4.452 4.350 0.001 0.000 0.299 22 T C 1.734 176.443 174.700 0.016 0.000 1.045 22 T CA -0.835 61.273 62.100 0.014 0.000 1.071 22 T CB 0.702 69.578 68.868 0.014 0.000 0.985 22 T HN 0.113 nan 8.240 nan 0.000 0.537 23 I N 0.617 121.210 120.570 0.038 0.000 2.286 23 I HA -0.081 4.090 4.170 0.001 0.000 0.248 23 I C 2.547 178.672 176.117 0.013 0.000 1.115 23 I CA 1.401 62.718 61.300 0.027 0.000 1.392 23 I CB -1.549 36.484 38.000 0.054 0.000 1.065 23 I HN 0.830 nan 8.210 nan 0.000 0.418 24 E N 1.505 121.715 120.200 0.018 0.000 2.058 24 E HA -0.271 4.080 4.350 0.001 0.000 0.194 24 E C 1.958 178.560 176.600 0.003 0.000 0.997 24 E CA 1.795 58.202 56.400 0.011 0.000 0.801 24 E CB -0.321 29.387 29.700 0.013 0.000 0.746 24 E HN 0.419 nan 8.360 nan 0.000 0.450 25 N N -0.681 118.020 118.700 0.001 0.000 2.166 25 N HA -0.139 4.602 4.740 0.001 0.000 0.186 25 N C 1.601 177.104 175.510 -0.011 0.000 1.019 25 N CA 1.529 54.576 53.050 -0.006 0.000 0.856 25 N CB -0.150 38.331 38.487 -0.008 0.000 0.993 25 N HN 0.093 nan 8.380 nan 0.000 0.426 26 V N 0.741 120.646 119.914 -0.015 0.000 2.295 26 V HA -0.218 3.903 4.120 0.001 0.000 0.246 26 V C 2.240 178.324 176.094 -0.016 0.000 1.049 26 V CA 1.662 63.949 62.300 -0.023 0.000 1.024 26 V CB -0.489 31.314 31.823 -0.033 0.000 0.648 26 V HN 0.370 nan 8.190 nan 0.000 0.447 27 K N 0.118 120.513 120.400 -0.008 0.000 2.063 27 K HA -0.175 4.145 4.320 0.001 0.000 0.208 27 K C 2.299 178.897 176.600 -0.003 0.000 1.048 27 K CA 1.534 57.819 56.287 -0.004 0.000 0.928 27 K CB -0.429 32.072 32.500 0.001 0.000 0.713 27 K HN 0.494 nan 8.250 nan 0.000 0.442 28 A N 1.698 124.516 122.820 -0.004 0.000 1.902 28 A HA -0.204 4.117 4.320 0.001 0.000 0.217 28 A C 1.902 179.483 177.584 -0.005 0.000 1.181 28 A CA 1.580 53.615 52.037 -0.003 0.000 0.623 28 A CB -0.303 18.695 19.000 -0.003 0.000 0.818 28 A HN 0.186 nan 8.150 nan 0.000 0.443 29 K N -0.450 119.944 120.400 -0.009 0.000 2.063 29 K HA -0.074 4.246 4.320 0.001 0.000 0.208 29 K C 1.752 178.347 176.600 -0.009 0.000 1.048 29 K CA 1.573 57.853 56.287 -0.012 0.000 0.928 29 K CB -0.363 32.126 32.500 -0.020 0.000 0.713 29 K HN 0.549 nan 8.250 nan 0.000 0.442 30 I N 0.913 121.479 120.570 -0.008 0.000 2.179 30 I HA -0.322 3.849 4.170 0.001 0.000 0.242 30 I C 2.774 178.892 176.117 0.001 0.000 1.088 30 I CA 1.257 62.556 61.300 -0.003 0.000 1.357 30 I CB -0.228 37.771 38.000 -0.001 0.000 1.051 30 I HN 0.282 nan 8.210 nan 0.000 0.409 31 Q N 0.869 120.669 119.800 0.001 0.000 2.096 31 Q HA -0.268 4.072 4.340 0.001 0.000 0.204 31 Q C 1.714 177.715 176.000 0.002 0.000 0.982 31 Q CA 2.061 57.865 55.803 0.002 0.000 0.850 31 Q CB 0.047 28.787 28.738 0.002 0.000 0.901 31 Q HN 0.440 nan 8.270 nan 0.000 0.422 32 D N 0.116 120.516 120.400 -0.000 0.000 2.097 32 D HA -0.139 4.501 4.640 0.001 0.000 0.195 32 D C 1.702 178.002 176.300 0.001 0.000 0.989 32 D CA 1.082 55.082 54.000 -0.000 0.000 0.827 32 D CB -0.024 40.774 40.800 -0.002 0.000 0.966 32 D HN 0.195 nan 8.370 nan 0.000 0.456 33 K N 0.650 121.051 120.400 0.001 0.000 2.296 33 K HA -0.026 4.295 4.320 0.001 0.000 0.200 33 K C 1.635 178.239 176.600 0.006 0.000 1.048 33 K CA 0.399 56.688 56.287 0.004 0.000 0.966 33 K CB 0.035 32.537 32.500 0.004 0.000 0.754 33 K HN 0.332 nan 8.250 nan 0.000 0.466 34 E N -0.150 120.054 120.200 0.006 0.000 2.511 34 E HA -0.015 4.335 4.350 0.001 0.000 0.196 34 E C 0.692 177.295 176.600 0.006 0.000 1.066 34 E CA 0.336 56.740 56.400 0.007 0.000 0.871 34 E CB 0.101 29.806 29.700 0.007 0.000 0.863 34 E HN 0.438 nan 8.360 nan 0.000 0.520 35 G N 0.683 109.486 108.800 0.005 0.000 2.141 35 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 35 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 35 G C 0.692 175.594 174.900 0.003 0.000 0.982 35 G CA -0.038 45.065 45.100 0.004 0.000 0.662 35 G HN 0.462 nan 8.290 nan 0.000 0.527 36 G N -0.075 108.727 108.800 0.003 0.000 3.337 36 G HA2 0.564 4.525 3.960 0.001 0.000 0.246 36 G HA3 0.564 4.525 3.960 0.001 0.000 0.246 36 G C 0.919 175.820 174.900 0.002 0.000 1.131 36 G CA 0.978 46.080 45.100 0.003 0.000 0.773 36 G HN 1.048 nan 8.290 nan 0.000 0.544 37 G N -1.239 107.562 108.800 0.002 0.000 2.535 37 G HA2 0.456 4.417 3.960 0.001 0.000 0.282 37 G HA3 0.456 4.417 3.960 0.001 0.000 0.282 37 G C 1.326 176.227 174.900 0.001 0.000 1.350 37 G CA 0.023 45.123 45.100 0.001 0.000 1.039 37 G HN 1.079 nan 8.290 nan 0.000 0.509 38 G N -0.947 107.854 108.800 0.000 0.000 3.403 38 G HA2 -0.273 3.688 3.960 0.001 0.000 0.226 38 G HA3 -0.273 3.688 3.960 0.001 0.000 0.226 38 G C 1.581 176.482 174.900 0.001 0.000 1.312 38 G CA 1.586 46.687 45.100 0.000 0.000 1.060 38 G HN 1.685 nan 8.290 nan 0.000 0.574 39 G N -0.759 108.042 108.800 0.001 0.000 2.473 39 G HA2 0.464 4.425 3.960 0.001 0.000 0.212 39 G HA3 0.464 4.425 3.960 0.001 0.000 0.212 39 G C 1.728 176.629 174.900 0.002 0.000 1.211 39 G CA 2.112 47.213 45.100 0.001 0.000 0.813 39 G HN 2.241 nan 8.290 nan 0.000 0.541 40 G N -1.677 107.124 108.800 0.002 0.000 2.141 40 G HA2 0.320 4.281 3.960 0.001 0.000 0.164 40 G HA3 0.320 4.281 3.960 0.001 0.000 0.164 40 G C 0.458 175.360 174.900 0.003 0.000 1.009 40 G CA 0.254 45.355 45.100 0.002 0.000 0.677 40 G HN 1.567 nan 8.290 nan 0.000 0.508 41 G N -0.479 108.322 108.800 0.003 0.000 4.613 41 G HA2 0.626 4.587 3.960 0.001 0.000 0.232 41 G HA3 0.626 4.587 3.960 0.001 0.000 0.232 41 G C 0.224 175.127 174.900 0.003 0.000 0.947 41 G CA 0.648 45.750 45.100 0.003 0.000 0.715 41 G HN 1.262 nan 8.290 nan 0.000 0.518 42 G N 0.034 108.836 108.800 0.004 0.000 3.428 42 G HA2 0.656 4.616 3.960 0.001 0.000 0.344 42 G HA3 0.656 4.616 3.960 0.001 0.000 0.344 42 G C 0.587 175.490 174.900 0.005 0.000 1.256 42 G CA 0.099 45.202 45.100 0.004 0.000 1.209 42 G HN 1.321 nan 8.290 nan 0.000 0.470 43 G N 1.492 110.295 108.800 0.005 0.000 2.254 43 G HA2 -0.087 3.874 3.960 0.001 0.000 0.193 43 G HA3 -0.087 3.874 3.960 0.001 0.000 0.193 43 G C -0.856 174.048 174.900 0.006 0.000 1.233 43 G CA -0.745 44.359 45.100 0.006 0.000 1.290 43 G HN 0.450 nan 8.290 nan 0.000 0.517 44 I N 3.310 123.885 120.570 0.007 0.000 2.342 44 I HA 0.388 4.559 4.170 0.001 0.000 0.291 44 I C -1.928 174.193 176.117 0.007 0.000 1.010 44 I CA -1.933 59.371 61.300 0.008 0.000 1.308 44 I CB 0.713 38.718 38.000 0.009 0.000 1.400 44 I HN 0.161 nan 8.210 nan 0.000 0.488 45 P HA 0.171 nan 4.420 nan 0.000 0.269 45 P C -1.998 175.307 177.300 0.007 0.000 1.215 45 P CA -1.032 62.072 63.100 0.006 0.000 0.780 45 P CB -0.019 31.685 31.700 0.006 0.000 0.898 46 P HA -0.183 nan 4.420 nan 0.000 0.218 46 P C 0.680 177.985 177.300 0.009 0.000 1.148 46 P CA 1.503 64.608 63.100 0.008 0.000 0.822 46 P CB -0.064 31.640 31.700 0.006 0.000 0.784 47 D N -0.722 119.683 120.400 0.008 0.000 2.264 47 D HA -0.123 4.518 4.640 0.001 0.000 0.208 47 D C 1.464 177.770 176.300 0.009 0.000 0.966 47 D CA 0.977 54.983 54.000 0.009 0.000 0.864 47 D CB -0.431 40.374 40.800 0.009 0.000 0.933 47 D HN 0.368 nan 8.370 nan 0.000 0.499 48 Q N -0.079 119.726 119.800 0.009 0.000 2.222 48 Q HA 0.142 4.483 4.340 0.001 0.000 0.206 48 Q C 0.089 176.095 176.000 0.010 0.000 0.877 48 Q CA 0.087 55.895 55.803 0.009 0.000 0.958 48 Q CB 0.559 29.302 28.738 0.008 0.000 1.075 48 Q HN 0.311 nan 8.270 nan 0.000 0.483 49 Q N 0.208 120.015 119.800 0.011 0.000 2.433 49 Q HA 0.555 4.896 4.340 0.001 0.000 0.279 49 Q C -0.631 175.377 176.000 0.013 0.000 1.105 49 Q CA -0.763 55.048 55.803 0.013 0.000 0.815 49 Q CB 2.280 31.026 28.738 0.014 0.000 1.403 49 Q HN 0.047 nan 8.270 nan 0.000 0.435 50 R N 0.928 121.437 120.500 0.015 0.000 2.686 50 R HA 0.539 4.880 4.340 0.001 0.000 0.283 50 R C -0.967 175.342 176.300 0.015 0.000 0.978 50 R CA -0.820 55.287 56.100 0.011 0.000 0.897 50 R CB 1.690 31.996 30.300 0.009 0.000 1.192 50 R HN 0.463 nan 8.270 nan 0.000 0.457 51 L N 3.400 124.625 121.223 0.004 0.000 2.312 51 L HA 0.472 4.813 4.340 0.001 0.000 0.281 51 L C -0.323 176.548 176.870 0.003 0.000 1.070 51 L CA -0.669 54.176 54.840 0.008 0.000 0.805 51 L CB 1.000 43.050 42.059 -0.015 0.000 1.174 51 L HN 0.338 nan 8.230 nan 0.000 0.434 52 I N 3.167 123.771 120.570 0.058 0.000 2.509 52 I HA 0.402 4.573 4.170 0.001 0.000 0.293 52 I C -0.854 175.375 176.117 0.186 0.000 1.020 52 I CA -0.486 60.859 61.300 0.075 0.000 1.088 52 I CB 1.756 39.801 38.000 0.075 0.000 1.267 52 I HN 0.344 nan 8.210 nan 0.000 0.430 53 F N 4.937 124.857 119.950 -0.051 0.000 2.557 53 F HA 0.665 5.192 4.527 0.001 0.000 0.316 53 F C 0.566 176.362 175.800 -0.006 0.000 1.141 53 F CA -0.581 57.410 58.000 -0.015 0.000 0.922 53 F CB 1.723 40.681 39.000 -0.070 0.000 1.194 53 F HN 0.744 nan 8.300 nan 0.000 0.443 54 A N 3.785 126.290 122.820 -0.525 0.000 2.822 54 A HA 0.149 4.469 4.320 0.001 0.000 0.287 54 A C 1.703 179.152 177.584 -0.225 0.000 1.479 54 A CA 1.499 53.242 52.037 -0.490 0.000 0.779 54 A CB -2.208 16.334 19.000 -0.764 0.000 1.022 54 A HN 2.764 nan 8.150 nan 0.000 0.532 55 G N -2.362 106.359 108.800 -0.132 0.000 2.184 55 G HA2 -0.251 3.710 3.960 0.001 0.000 0.264 55 G HA3 -0.251 3.710 3.960 0.001 0.000 0.264 55 G C 0.014 174.879 174.900 -0.059 0.000 0.975 55 G CA 1.010 46.057 45.100 -0.087 0.000 0.642 55 G HN 1.170 nan 8.290 nan 0.000 0.536 56 K N 0.668 121.034 120.400 -0.058 0.000 2.185 56 K HA 0.434 4.755 4.320 0.001 0.000 0.269 56 K C 0.257 176.831 176.600 -0.044 0.000 0.987 56 K CA -0.697 55.571 56.287 -0.032 0.000 0.865 56 K CB 1.593 34.087 32.500 -0.010 0.000 1.090 56 K HN 0.476 nan 8.250 nan 0.000 0.450 57 Q N 3.476 123.257 119.800 -0.032 0.000 2.286 57 Q HA 0.175 4.516 4.340 0.001 0.000 0.267 57 Q C -0.671 175.274 176.000 -0.092 0.000 1.028 57 Q CA -0.174 55.605 55.803 -0.040 0.000 0.901 57 Q CB 0.414 29.148 28.738 -0.006 0.000 1.183 57 Q HN 0.454 nan 8.270 nan 0.000 0.392 58 L N 3.663 124.785 121.223 -0.168 0.000 2.334 58 L HA 0.345 4.685 4.340 0.001 0.000 0.277 58 L C 0.089 176.947 176.870 -0.020 0.000 1.075 58 L CA -0.475 54.182 54.840 -0.305 0.000 0.804 58 L CB 1.156 42.949 42.059 -0.443 0.000 1.174 58 L HN 0.613 nan 8.230 nan 0.000 0.438 59 E N 1.332 121.633 120.200 0.167 0.000 2.259 59 E HA 0.026 4.377 4.350 0.001 0.000 0.281 59 E C -0.257 176.424 176.600 0.134 0.000 1.027 59 E CA -0.562 55.932 56.400 0.156 0.000 0.838 59 E CB 1.364 31.174 29.700 0.183 0.000 1.066 59 E HN 0.483 nan 8.360 nan 0.000 0.401 60 D N 2.547 122.992 120.400 0.075 0.000 2.263 60 D HA -0.087 4.554 4.640 0.001 0.000 0.208 60 D C 1.709 178.043 176.300 0.057 0.000 0.971 60 D CA 0.788 54.821 54.000 0.055 0.000 0.867 60 D CB -0.024 40.796 40.800 0.034 0.000 0.929 60 D HN 0.676 nan 8.370 nan 0.000 0.492 61 G N -0.264 108.571 108.800 0.059 0.000 2.813 61 G HA2 -0.077 3.884 3.960 0.001 0.000 0.209 61 G HA3 -0.077 3.884 3.960 0.001 0.000 0.209 61 G C 0.967 175.891 174.900 0.040 0.000 1.150 61 G CA -0.114 45.010 45.100 0.040 0.000 0.785 61 G HN 0.027 nan 8.290 nan 0.000 0.535 62 R N 0.361 120.905 120.500 0.074 0.000 2.553 62 R HA 0.434 4.774 4.340 0.001 0.000 0.263 62 R C 0.473 176.814 176.300 0.067 0.000 1.066 62 R CA -0.134 55.998 56.100 0.053 0.000 1.135 62 R CB 0.522 30.860 30.300 0.063 0.000 1.148 62 R HN 0.218 nan 8.270 nan 0.000 0.558 63 T N -2.502 112.064 114.554 0.021 0.000 2.927 63 T HA 0.305 4.656 4.350 0.001 0.000 0.281 63 T C 1.764 176.504 174.700 0.067 0.000 0.998 63 T CA -0.822 61.294 62.100 0.026 0.000 1.019 63 T CB 0.737 69.599 68.868 -0.011 0.000 1.061 63 T HN 0.423 nan 8.240 nan 0.000 0.518 64 L N 0.972 122.217 121.223 0.037 0.000 2.079 64 L HA -0.078 4.263 4.340 0.001 0.000 0.210 64 L C 3.120 180.000 176.870 0.016 0.000 1.081 64 L CA 1.501 56.356 54.840 0.024 0.000 0.752 64 L CB -0.709 41.320 42.059 -0.050 0.000 0.896 64 L HN 0.889 nan 8.230 nan 0.000 0.433 65 S N -0.392 115.300 115.700 -0.013 0.000 2.399 65 S HA -0.198 4.273 4.470 0.001 0.000 0.231 65 S C 1.587 176.161 174.600 -0.044 0.000 1.022 65 S CA 1.366 59.551 58.200 -0.025 0.000 0.983 65 S CB -0.232 62.950 63.200 -0.031 0.000 0.803 65 S HN 0.404 nan 8.310 nan 0.000 0.480 66 D N -0.241 120.102 120.400 -0.095 0.000 2.263 66 D HA -0.050 4.591 4.640 0.001 0.000 0.208 66 D C 0.458 176.556 176.300 -0.336 0.000 0.971 66 D CA 0.983 54.840 54.000 -0.239 0.000 0.867 66 D CB -0.126 40.458 40.800 -0.361 0.000 0.929 66 D HN 0.567 nan 8.370 nan 0.000 0.492 67 Y N -0.018 120.285 120.300 0.005 0.000 2.555 67 Y HA 0.153 4.704 4.550 0.002 0.000 0.259 67 Y C 0.117 176.051 175.900 0.058 0.000 1.179 67 Y CA -0.465 57.664 58.100 0.047 0.000 1.230 67 Y CB -0.623 37.867 38.460 0.049 0.000 1.146 67 Y HN -0.109 nan 8.280 nan 0.000 0.526 68 N N 0.045 118.812 118.700 0.112 0.000 2.708 68 N HA -0.238 4.502 4.740 0.001 0.000 0.249 68 N C -0.751 174.789 175.510 0.049 0.000 1.097 68 N CA 0.347 53.448 53.050 0.085 0.000 0.710 68 N CB -1.557 37.004 38.487 0.124 0.000 1.032 68 N HN 0.310 nan 8.380 nan 0.000 0.551 69 I N 1.081 121.603 120.570 -0.081 0.000 2.436 69 I HA 0.010 4.181 4.170 0.001 0.000 0.289 69 I C 0.809 176.825 176.117 -0.169 0.000 1.083 69 I CA 0.236 61.340 61.300 -0.326 0.000 1.372 69 I CB 0.437 38.131 38.000 -0.511 0.000 1.408 69 I HN 0.155 nan 8.210 nan 0.000 0.516 70 Q N 6.176 125.910 119.800 -0.110 0.000 2.252 70 Q HA 0.334 4.675 4.340 0.001 0.000 0.256 70 Q C -0.369 175.593 176.000 -0.064 0.000 1.020 70 Q CA -1.016 54.758 55.803 -0.048 0.000 0.913 70 Q CB 1.472 30.220 28.738 0.016 0.000 1.286 70 Q HN 0.513 nan 8.270 nan 0.000 0.480 71 K N 1.126 121.498 120.400 -0.047 0.000 2.527 71 K HA -0.080 4.241 4.320 0.001 0.000 0.278 71 K C -0.320 176.261 176.600 -0.031 0.000 0.981 71 K CA 0.203 56.453 56.287 -0.063 0.000 1.009 71 K CB 0.403 32.880 32.500 -0.038 0.000 0.895 71 K HN 0.448 nan 8.250 nan 0.000 0.493 72 E N -0.863 119.284 120.200 -0.088 0.000 3.496 72 E HA -0.164 4.187 4.350 0.001 0.000 0.300 72 E C -0.840 175.848 176.600 0.146 0.000 0.877 72 E CA 1.088 57.512 56.400 0.040 0.000 1.050 72 E CB -2.179 27.637 29.700 0.192 0.000 1.532 72 E HN 0.705 nan 8.360 nan 0.000 0.447 73 S N 0.828 116.550 115.700 0.037 0.000 2.562 73 S HA 0.262 4.733 4.470 0.001 0.000 0.281 73 S C 0.464 175.159 174.600 0.159 0.000 1.333 73 S CA 0.211 58.483 58.200 0.119 0.000 1.052 73 S CB 1.009 64.174 63.200 -0.059 0.000 0.884 73 S HN 0.159 nan 8.310 nan 0.000 0.506 74 T N 4.100 118.802 114.554 0.247 0.000 2.771 74 T HA 0.520 4.871 4.350 0.001 0.000 0.281 74 T C -0.545 174.222 174.700 0.112 0.000 0.982 74 T CA -0.548 61.656 62.100 0.174 0.000 0.978 74 T CB 0.448 69.387 68.868 0.118 0.000 0.930 74 T HN 0.166 nan 8.240 nan 0.000 0.447 75 L N 2.991 124.214 121.223 -0.000 0.000 2.334 75 L HA 0.589 4.930 4.340 0.001 0.000 0.270 75 L C -0.204 176.562 176.870 -0.173 0.000 1.018 75 L CA -0.694 54.163 54.840 0.029 0.000 0.811 75 L CB 1.058 43.122 42.059 0.008 0.000 1.271 75 L HN 0.653 nan 8.230 nan 0.000 0.443 76 H N 0.514 119.627 119.070 0.072 0.000 2.600 76 H HA 0.625 5.181 4.556 0.001 0.000 0.357 76 H C -0.983 174.362 175.328 0.027 0.000 1.106 76 H CA -0.499 55.576 56.048 0.045 0.000 1.193 76 H CB 1.597 31.380 29.762 0.035 0.000 1.594 76 H HN 0.351 nan 8.280 nan 0.000 0.526 77 L N 3.679 124.975 121.223 0.121 0.000 2.312 77 L HA 0.517 4.858 4.340 0.001 0.000 0.281 77 L C -0.263 176.652 176.870 0.075 0.000 1.070 77 L CA -0.793 54.092 54.840 0.074 0.000 0.805 77 L CB 0.873 42.959 42.059 0.044 0.000 1.174 77 L HN 0.443 nan 8.230 nan 0.000 0.434 78 V N 1.546 121.490 119.914 0.050 0.000 3.102 78 V HA 0.526 4.647 4.120 0.001 0.000 0.312 78 V C -0.369 175.738 176.094 0.022 0.000 1.135 78 V CA -1.106 61.214 62.300 0.033 0.000 1.022 78 V CB 2.004 33.841 31.823 0.023 0.000 1.056 78 V HN 0.531 nan 8.190 nan 0.000 0.436 79 L N 2.777 124.009 121.223 0.016 0.000 2.416 79 L HA 0.442 4.783 4.340 0.001 0.000 0.272 79 L C 1.019 177.895 176.870 0.009 0.000 1.161 79 L CA -0.092 54.755 54.840 0.012 0.000 0.845 79 L CB 0.750 42.814 42.059 0.009 0.000 1.119 79 L HN 0.845 nan 8.230 nan 0.000 0.464 80 R N 0.000 120.506 120.500 0.009 0.000 2.786 80 R HA 0.000 4.341 4.340 0.001 0.000 0.208 80 R CA 0.000 56.105 56.100 0.008 0.000 0.921 80 R CB 0.000 30.306 30.300 0.009 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535