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 2bf3_1_A DATA FIRST_RESID 11 DATA SEQUENCE NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI AAEGELILTR DATA SEQUENCE KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.430 175.510 -0.133 0.000 1.280 11 N CA 0.000 52.803 53.050 -0.411 0.000 0.885 11 N CB 0.000 38.296 38.487 -0.318 0.000 1.341 12 N N 2.091 120.750 118.700 -0.068 0.000 2.470 12 N HA 0.363 5.103 4.740 -0.000 0.000 0.268 12 N C -0.062 175.474 175.510 0.042 0.000 1.136 12 N CA -0.003 53.042 53.050 -0.007 0.000 0.961 12 N CB 1.706 40.184 38.487 -0.015 0.000 1.067 12 N HN 0.315 nan 8.380 nan 0.000 0.468 13 V N -1.064 118.891 119.914 0.069 0.000 3.040 13 V HA 1.062 5.182 4.120 -0.000 0.000 0.312 13 V C 0.357 176.461 176.094 0.016 0.000 1.115 13 V CA -0.649 61.714 62.300 0.104 0.000 0.998 13 V CB 1.590 33.545 31.823 0.221 0.000 1.042 13 V HN 0.796 nan 8.190 nan 0.000 0.433 14 G N 1.606 110.319 108.800 -0.145 0.000 2.368 14 G HA2 0.403 4.363 3.960 -0.000 0.000 0.302 14 G HA3 0.403 4.363 3.960 -0.000 0.000 0.302 14 G C -3.596 170.818 174.900 -0.811 0.000 1.329 14 G CA -0.163 44.601 45.100 -0.560 0.000 0.935 14 G HN 0.837 nan 8.290 nan 0.000 0.590 15 P HA 0.551 nan 4.420 nan 0.000 0.278 15 P C -0.439 176.772 177.300 -0.148 0.000 1.238 15 P CA -0.278 62.542 63.100 -0.467 0.000 0.794 15 P CB 1.218 32.758 31.700 -0.266 0.000 0.955 16 I N 3.349 123.897 120.570 -0.037 0.000 2.382 16 I HA 0.407 4.576 4.170 -0.000 0.000 0.285 16 I C 0.334 176.467 176.117 0.025 0.000 1.007 16 I CA -0.654 60.651 61.300 0.008 0.000 1.142 16 I CB 1.044 39.013 38.000 -0.051 0.000 1.289 16 I HN 0.102 nan 8.210 nan 0.000 0.453 17 I N 5.543 126.156 120.570 0.072 0.000 2.493 17 I HA 0.430 4.600 4.170 -0.000 0.000 0.298 17 I C 0.329 176.511 176.117 0.108 0.000 0.998 17 I CA -0.987 60.358 61.300 0.075 0.000 1.137 17 I CB 1.755 39.796 38.000 0.069 0.000 1.310 17 I HN 0.487 nan 8.210 nan 0.000 0.445 18 R N 3.235 123.786 120.500 0.085 0.000 2.570 18 R HA 0.272 4.612 4.340 -0.000 0.000 0.277 18 R C 0.096 176.454 176.300 0.096 0.000 1.039 18 R CA -0.351 55.808 56.100 0.099 0.000 1.065 18 R CB 0.329 30.669 30.300 0.067 0.000 0.964 18 R HN 0.724 nan 8.270 nan 0.000 0.428 19 A N 1.855 124.737 122.820 0.103 0.000 2.531 19 A HA 0.449 4.769 4.320 -0.000 0.000 0.236 19 A C 0.817 178.431 177.584 0.050 0.000 1.062 19 A CA 0.909 52.987 52.037 0.068 0.000 0.760 19 A CB 0.168 19.201 19.000 0.054 0.000 0.995 19 A HN 0.903 nan 8.150 nan 0.000 0.501 20 G N 0.785 109.607 108.800 0.038 0.000 2.350 20 G HA2 0.238 4.198 3.960 -0.000 0.000 0.282 20 G HA3 0.238 4.198 3.960 -0.000 0.000 0.282 20 G C -0.298 174.617 174.900 0.025 0.000 1.314 20 G CA 0.154 45.273 45.100 0.031 0.000 0.915 20 G HN 0.426 nan 8.290 nan 0.000 0.499 21 D N -0.393 120.022 120.400 0.024 0.000 2.312 21 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 21 D C 2.413 178.721 176.300 0.014 0.000 0.964 21 D CA 0.426 54.436 54.000 0.017 0.000 0.877 21 D CB 0.229 41.040 40.800 0.018 0.000 0.924 21 D HN 0.189 nan 8.370 nan 0.000 0.515 22 L N 0.291 121.528 121.223 0.023 0.000 2.217 22 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 22 L C 1.966 178.838 176.870 0.004 0.000 1.107 22 L CA 0.935 55.784 54.840 0.015 0.000 0.783 22 L CB -0.261 41.825 42.059 0.044 0.000 0.919 22 L HN -0.158 nan 8.230 nan 0.000 0.442 23 V N -0.070 119.853 119.914 0.014 0.000 2.287 23 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 23 V C 2.630 178.723 176.094 -0.002 0.000 1.053 23 V CA 1.992 64.300 62.300 0.013 0.000 1.027 23 V CB -0.580 31.255 31.823 0.020 0.000 0.646 23 V HN 0.555 nan 8.190 nan 0.000 0.447 24 E N 0.740 120.936 120.200 -0.006 0.000 2.051 24 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 24 E C -0.091 176.495 176.600 -0.024 0.000 0.991 24 E CA 1.784 58.177 56.400 -0.012 0.000 0.799 24 E CB -1.269 28.425 29.700 -0.011 0.000 0.748 24 E HN 0.475 nan 8.360 nan 0.000 0.449 25 P HA -0.130 nan 4.420 nan 0.000 0.219 25 P C 1.403 178.662 177.300 -0.069 0.000 1.146 25 P CA 0.988 64.050 63.100 -0.062 0.000 0.808 25 P CB 0.036 31.681 31.700 -0.091 0.000 0.779 26 V N 0.091 119.974 119.914 -0.053 0.000 2.358 26 V HA -0.196 3.923 4.120 -0.000 0.000 0.246 26 V C 2.643 178.728 176.094 -0.014 0.000 1.047 26 V CA 1.382 63.663 62.300 -0.033 0.000 1.035 26 V CB -1.000 30.820 31.823 -0.004 0.000 0.658 26 V HN -0.009 nan 8.190 nan 0.000 0.452 27 I N 0.082 120.645 120.570 -0.011 0.000 2.163 27 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 27 I C 2.541 178.653 176.117 -0.008 0.000 1.085 27 I CA 1.831 63.127 61.300 -0.006 0.000 1.347 27 I CB -0.424 37.573 38.000 -0.006 0.000 1.044 27 I HN 0.376 nan 8.210 nan 0.000 0.408 28 E N 0.121 120.312 120.200 -0.016 0.000 2.077 28 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 28 E C 2.146 178.736 176.600 -0.016 0.000 0.989 28 E CA 1.850 58.240 56.400 -0.017 0.000 0.800 28 E CB -0.183 29.502 29.700 -0.024 0.000 0.746 28 E HN 0.462 nan 8.360 nan 0.000 0.452 29 T N 0.766 115.306 114.554 -0.023 0.000 2.746 29 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 29 T C 1.991 176.695 174.700 0.007 0.000 1.039 29 T CA 1.163 63.253 62.100 -0.017 0.000 1.142 29 T CB -0.211 68.635 68.868 -0.038 0.000 0.866 29 T HN 0.261 nan 8.240 nan 0.000 0.444 30 A N 1.648 124.476 122.820 0.014 0.000 1.933 30 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 30 A C 2.325 179.922 177.584 0.022 0.000 1.175 30 A CA 1.248 53.303 52.037 0.029 0.000 0.628 30 A CB -0.340 18.675 19.000 0.026 0.000 0.814 30 A HN 0.353 nan 8.150 nan 0.000 0.444 31 E N -0.085 120.122 120.200 0.011 0.000 2.028 31 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 31 E C 2.027 178.633 176.600 0.009 0.000 0.988 31 E CA 1.223 57.628 56.400 0.009 0.000 0.799 31 E CB -0.415 29.287 29.700 0.003 0.000 0.755 31 E HN 0.715 nan 8.360 nan 0.000 0.447 32 I N 1.588 122.161 120.570 0.006 0.000 2.226 32 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 32 I C 1.519 177.643 176.117 0.011 0.000 1.100 32 I CA 1.215 62.518 61.300 0.005 0.000 1.374 32 I CB -0.101 37.898 38.000 -0.001 0.000 1.057 32 I HN -0.090 nan 8.210 nan 0.000 0.413 33 D N 0.349 120.759 120.400 0.017 0.000 2.340 33 D HA 0.039 4.678 4.640 -0.000 0.000 0.220 33 D C 0.203 176.521 176.300 0.030 0.000 1.039 33 D CA 0.539 54.553 54.000 0.023 0.000 0.866 33 D CB -0.054 40.764 40.800 0.029 0.000 0.913 33 D HN 0.321 nan 8.370 nan 0.000 0.523 34 N N 1.810 120.528 118.700 0.030 0.000 2.765 34 N HA 0.148 4.888 4.740 -0.000 0.000 0.277 34 N C -2.679 172.846 175.510 0.025 0.000 1.750 34 N CA -0.902 52.169 53.050 0.034 0.000 0.827 34 N CB 1.922 40.436 38.487 0.045 0.000 1.200 34 N HN 0.028 nan 8.380 nan 0.000 0.494 35 P HA 0.027 nan 4.420 nan 0.000 0.265 35 P C 1.022 178.331 177.300 0.015 0.000 1.193 35 P CA 0.912 64.021 63.100 0.015 0.000 0.765 35 P CB 0.631 32.338 31.700 0.012 0.000 0.823 36 G N 1.729 110.537 108.800 0.013 0.000 2.162 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 36 G C 0.005 174.914 174.900 0.014 0.000 0.976 36 G CA 0.051 45.158 45.100 0.012 0.000 0.655 36 G HN 0.599 nan 8.290 nan 0.000 0.533 37 K N 0.332 120.741 120.400 0.016 0.000 2.259 37 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 37 K C -0.027 176.581 176.600 0.014 0.000 0.936 37 K CA -0.773 55.525 56.287 0.018 0.000 0.810 37 K CB 2.037 34.553 32.500 0.027 0.000 1.143 37 K HN 0.295 nan 8.250 nan 0.000 0.427 38 E N 3.603 123.809 120.200 0.011 0.000 2.366 38 E HA 0.016 4.366 4.350 -0.000 0.000 0.266 38 E C -0.589 176.016 176.600 0.009 0.000 1.015 38 E CA -0.234 56.170 56.400 0.007 0.000 0.906 38 E CB 0.485 30.186 29.700 0.003 0.000 0.979 38 E HN 0.276 nan 8.360 nan 0.000 0.443 39 I N 4.541 125.115 120.570 0.007 0.000 2.354 39 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 39 I C 0.079 176.197 176.117 0.000 0.000 0.989 39 I CA -0.462 60.842 61.300 0.006 0.000 1.188 39 I CB 1.339 39.343 38.000 0.007 0.000 1.342 39 I HN 0.508 nan 8.210 nan 0.000 0.457 40 T N 5.842 120.395 114.554 -0.002 0.000 2.794 40 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 40 T C -0.075 174.620 174.700 -0.008 0.000 0.987 40 T CA -0.431 61.665 62.100 -0.006 0.000 0.993 40 T CB 1.936 70.799 68.868 -0.008 0.000 0.939 40 T HN 0.252 nan 8.240 nan 0.000 0.449 41 V N 3.527 123.436 119.914 -0.009 0.000 2.407 41 V HA 0.398 4.517 4.120 -0.000 0.000 0.291 41 V C 0.026 176.111 176.094 -0.015 0.000 1.018 41 V CA -0.813 61.481 62.300 -0.010 0.000 0.842 41 V CB 1.464 33.282 31.823 -0.009 0.000 0.996 41 V HN 0.894 nan 8.190 nan 0.000 0.426 42 E N 3.703 123.894 120.200 -0.015 0.000 2.092 42 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 42 E C -1.124 175.445 176.600 -0.052 0.000 0.919 42 E CA -0.621 55.761 56.400 -0.031 0.000 0.760 42 E CB 1.166 30.851 29.700 -0.024 0.000 1.106 42 E HN 0.660 nan 8.360 nan 0.000 0.408 43 D N 4.455 124.816 120.400 -0.065 0.000 2.441 43 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 43 D C 0.146 176.357 176.300 -0.148 0.000 1.156 43 D CA -0.234 53.714 54.000 -0.087 0.000 0.896 43 D CB 0.497 41.263 40.800 -0.057 0.000 1.028 43 D HN 0.457 nan 8.370 nan 0.000 0.509 44 R N 2.917 123.254 120.500 -0.272 0.000 2.363 44 R HA 0.149 4.489 4.340 -0.000 0.000 0.236 44 R C 0.908 177.020 176.300 -0.313 0.000 0.966 44 R CA -0.371 55.494 56.100 -0.391 0.000 1.100 44 R CB 0.218 30.036 30.300 -0.804 0.000 1.125 44 R HN 0.292 nan 8.270 nan 0.000 0.514 45 R N -1.935 118.454 120.500 -0.184 0.000 1.238 45 R HA -0.274 4.066 4.340 -0.000 0.000 0.031 45 R C 1.503 177.767 176.300 -0.060 0.000 0.958 45 R CA 2.202 58.241 56.100 -0.100 0.000 1.983 45 R CB -2.132 28.119 30.300 -0.082 0.000 0.178 45 R HN 0.366 nan 8.270 nan 0.000 0.730 46 A N 1.071 123.853 122.820 -0.064 0.000 2.067 46 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 46 A C 0.791 178.473 177.584 0.164 0.000 1.156 46 A CA 1.641 53.709 52.037 0.051 0.000 0.683 46 A CB -0.199 18.863 19.000 0.105 0.000 0.808 46 A HN 0.555 nan 8.150 nan 0.000 0.455 47 Y N -4.890 115.410 120.300 0.001 0.000 2.670 47 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 47 Y C -1.254 174.644 175.900 -0.003 0.000 1.185 47 Y CA -1.881 56.220 58.100 0.002 0.000 1.053 47 Y CB 0.935 39.397 38.460 0.004 0.000 1.298 47 Y HN -0.127 nan 8.280 nan 0.000 0.459 48 V N 2.179 122.239 119.914 0.243 0.000 2.577 48 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 48 V C -0.645 175.541 176.094 0.153 0.000 1.042 48 V CA -0.862 61.504 62.300 0.109 0.000 0.872 48 V CB 1.636 33.489 31.823 0.051 0.000 0.998 48 V HN 0.834 nan 8.190 nan 0.000 0.423 49 R N 4.155 124.722 120.500 0.111 0.000 2.312 49 R HA 0.761 5.101 4.340 -0.000 0.000 0.311 49 R C -1.276 175.032 176.300 0.014 0.000 1.004 49 R CA -0.342 55.801 56.100 0.073 0.000 0.902 49 R CB 0.966 31.315 30.300 0.082 0.000 1.073 49 R HN 0.720 nan 8.270 nan 0.000 0.457 50 I N 3.453 124.011 120.570 -0.020 0.000 2.465 50 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 50 I C -0.673 175.413 176.117 -0.052 0.000 1.014 50 I CA -0.628 60.654 61.300 -0.030 0.000 1.093 50 I CB 2.211 40.194 38.000 -0.028 0.000 1.267 50 I HN 0.753 nan 8.210 nan 0.000 0.431 51 A N 4.515 127.319 122.820 -0.027 0.000 2.486 51 A HA 0.977 5.297 4.320 -0.000 0.000 0.300 51 A C -1.158 176.428 177.584 0.003 0.000 1.048 51 A CA -0.493 51.531 52.037 -0.020 0.000 0.696 51 A CB 1.788 20.778 19.000 -0.016 0.000 1.278 51 A HN 0.816 nan 8.150 nan 0.000 0.405 52 A N 0.702 123.536 122.820 0.023 0.000 2.435 52 A HA 0.782 5.102 4.320 -0.000 0.000 0.296 52 A C -0.480 177.126 177.584 0.037 0.000 1.147 52 A CA -0.582 51.475 52.037 0.033 0.000 0.775 52 A CB 0.862 19.891 19.000 0.050 0.000 1.340 52 A HN 0.783 nan 8.150 nan 0.000 0.427 53 E N -0.126 120.090 120.200 0.027 0.000 2.290 53 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 53 E C 1.106 177.737 176.600 0.052 0.000 1.035 53 E CA 1.190 57.600 56.400 0.018 0.000 0.873 53 E CB 0.651 30.350 29.700 -0.001 0.000 1.029 53 E HN 1.267 nan 8.360 nan 0.000 0.419 54 G N 4.322 113.165 108.800 0.072 0.000 3.757 54 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.215 54 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.215 54 G C 0.044 175.076 174.900 0.220 0.000 1.411 54 G CA 0.523 45.707 45.100 0.140 0.000 0.896 54 G HN 0.627 nan 8.290 nan 0.000 0.581 55 E N -0.809 119.502 120.200 0.185 0.000 2.366 55 E HA 0.728 5.078 4.350 -0.000 0.000 0.278 55 E C -1.726 174.987 176.600 0.188 0.000 0.923 55 E CA -1.162 55.372 56.400 0.224 0.000 0.761 55 E CB 2.366 32.179 29.700 0.187 0.000 1.231 55 E HN 0.766 nan 8.360 nan 0.000 0.443 56 L N 3.174 124.546 121.223 0.249 0.000 2.439 56 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 56 L C -1.704 175.330 176.870 0.274 0.000 0.972 56 L CA -0.588 54.389 54.840 0.229 0.000 0.836 56 L CB 1.582 43.767 42.059 0.209 0.000 1.255 56 L HN 0.738 nan 8.230 nan 0.000 0.404 57 I N 5.583 126.255 120.570 0.170 0.000 2.412 57 I HA 0.449 4.619 4.170 -0.000 0.000 0.296 57 I C -0.799 175.392 176.117 0.124 0.000 0.987 57 I CA -0.555 60.820 61.300 0.125 0.000 1.180 57 I CB 1.574 39.613 38.000 0.064 0.000 1.340 57 I HN 0.409 nan 8.210 nan 0.000 0.455 58 L N 5.733 127.029 121.223 0.121 0.000 2.372 58 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 58 L C 0.127 177.039 176.870 0.072 0.000 0.989 58 L CA -0.588 54.312 54.840 0.101 0.000 0.841 58 L CB 1.819 43.967 42.059 0.148 0.000 1.225 58 L HN 0.614 nan 8.230 nan 0.000 0.414 59 T N -1.639 112.946 114.554 0.052 0.000 2.922 59 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 59 T C 0.983 175.732 174.700 0.083 0.000 1.005 59 T CA -0.672 61.461 62.100 0.055 0.000 1.061 59 T CB 2.143 71.033 68.868 0.036 0.000 1.007 59 T HN 0.626 nan 8.240 nan 0.000 0.502 60 R N 0.985 121.562 120.500 0.128 0.000 2.075 60 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 60 R C 2.138 178.536 176.300 0.163 0.000 1.126 60 R CA 1.393 57.635 56.100 0.237 0.000 0.963 60 R CB -0.240 30.177 30.300 0.195 0.000 0.858 60 R HN 0.746 nan 8.270 nan 0.000 0.435 61 K N -0.757 119.696 120.400 0.089 0.000 2.032 61 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 61 K C 2.054 178.669 176.600 0.026 0.000 1.048 61 K CA 2.228 58.549 56.287 0.057 0.000 0.927 61 K CB -0.143 32.379 32.500 0.036 0.000 0.712 61 K HN 0.183 nan 8.250 nan 0.000 0.441 62 T N 1.763 116.322 114.554 0.008 0.000 2.777 62 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 62 T C 1.755 176.414 174.700 -0.069 0.000 1.040 62 T CA 0.743 62.832 62.100 -0.019 0.000 1.141 62 T CB -0.107 68.754 68.868 -0.013 0.000 0.868 62 T HN 0.130 nan 8.240 nan 0.000 0.444 63 L N 0.725 121.875 121.223 -0.123 0.000 2.046 63 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 63 L C 2.786 179.447 176.870 -0.349 0.000 1.077 63 L CA 1.700 56.347 54.840 -0.322 0.000 0.747 63 L CB -0.367 41.325 42.059 -0.611 0.000 0.896 63 L HN 0.393 nan 8.230 nan 0.000 0.432 64 E N 0.012 120.105 120.200 -0.177 0.000 2.058 64 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 64 E C 1.922 178.508 176.600 -0.023 0.000 0.997 64 E CA 1.665 58.056 56.400 -0.015 0.000 0.801 64 E CB -0.008 29.772 29.700 0.133 0.000 0.746 64 E HN 0.490 nan 8.360 nan 0.000 0.450 65 E N -0.267 119.920 120.200 -0.023 0.000 2.070 65 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 65 E C 2.254 178.833 176.600 -0.036 0.000 1.004 65 E CA 1.219 57.607 56.400 -0.019 0.000 0.805 65 E CB 0.006 29.697 29.700 -0.014 0.000 0.744 65 E HN 0.306 nan 8.360 nan 0.000 0.451 66 Q N -0.003 119.759 119.800 -0.064 0.000 2.230 66 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 66 Q C 2.246 178.207 176.000 -0.065 0.000 0.963 66 Q CA 0.755 56.520 55.803 -0.064 0.000 0.866 66 Q CB -0.015 28.676 28.738 -0.077 0.000 0.931 66 Q HN 0.370 nan 8.270 nan 0.000 0.452 67 L N -0.915 120.257 121.223 -0.085 0.000 2.179 67 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 67 L C 1.317 178.179 176.870 -0.014 0.000 1.096 67 L CA 0.753 55.559 54.840 -0.055 0.000 0.779 67 L CB -0.274 41.745 42.059 -0.067 0.000 0.922 67 L HN 0.379 nan 8.230 nan 0.000 0.443 68 G N 0.879 109.675 108.800 -0.007 0.000 2.143 68 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 68 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 68 G C 0.102 175.015 174.900 0.021 0.000 0.991 68 G CA 0.619 45.723 45.100 0.006 0.000 0.689 68 G HN 0.500 nan 8.290 nan 0.000 0.522 69 R N -2.193 118.330 120.500 0.038 0.000 2.733 69 R HA 0.725 5.065 4.340 -0.000 0.000 0.272 69 R C -3.421 172.932 176.300 0.089 0.000 1.029 69 R CA -2.105 54.027 56.100 0.054 0.000 0.888 69 R CB -0.544 29.786 30.300 0.050 0.000 1.251 69 R HN 0.021 nan 8.270 nan 0.000 0.464 70 P HA 0.201 nan 4.420 nan 0.000 0.268 70 P C -1.381 176.022 177.300 0.170 0.000 1.204 70 P CA 0.098 63.259 63.100 0.100 0.000 0.768 70 P CB 0.205 31.936 31.700 0.052 0.000 0.842 71 F N 2.585 122.538 119.950 0.005 0.000 2.591 71 F HA 0.530 5.057 4.527 -0.000 0.000 0.309 71 F C -1.264 174.538 175.800 0.004 0.000 1.098 71 F CA -0.733 57.271 58.000 0.006 0.000 0.937 71 F CB 1.834 40.840 39.000 0.009 0.000 1.250 71 F HN 0.164 nan 8.300 nan 0.000 0.447 72 N N 6.081 124.198 118.700 -0.972 0.000 2.240 72 N HA 0.246 4.986 4.740 -0.000 0.000 0.302 72 N C 0.521 175.390 175.510 -1.069 0.000 1.106 72 N CA -0.546 52.080 53.050 -0.706 0.000 0.778 72 N CB 1.893 40.171 38.487 -0.347 0.000 1.431 72 N HN 0.724 nan 8.380 nan 0.000 0.479 73 M N 1.470 120.770 119.600 -0.500 0.000 2.195 73 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 73 M C 1.812 178.003 176.300 -0.181 0.000 1.066 73 M CA 1.381 56.546 55.300 -0.226 0.000 1.089 73 M CB -1.154 31.413 32.600 -0.054 0.000 1.377 73 M HN 0.721 nan 8.290 nan 0.000 0.411 74 Q N 0.444 120.120 119.800 -0.207 0.000 2.152 74 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 74 Q C 1.958 177.901 176.000 -0.094 0.000 0.985 74 Q CA 2.108 57.836 55.803 -0.125 0.000 0.863 74 Q CB -0.071 28.594 28.738 -0.121 0.000 0.904 74 Q HN 0.654 nan 8.270 nan 0.000 0.422 75 E N -0.258 119.842 120.200 -0.168 0.000 2.072 75 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 75 E C 2.069 178.738 176.600 0.116 0.000 0.985 75 E CA 0.983 57.367 56.400 -0.027 0.000 0.801 75 E CB -0.119 29.564 29.700 -0.028 0.000 0.750 75 E HN 0.378 nan 8.360 nan 0.000 0.452 76 L N 1.606 122.963 121.223 0.224 0.000 2.012 76 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 76 L C 1.861 178.818 176.870 0.145 0.000 1.073 76 L CA 1.994 56.986 54.840 0.255 0.000 0.748 76 L CB -0.351 41.928 42.059 0.366 0.000 0.891 76 L HN 0.118 nan 8.230 nan 0.000 0.431 77 E N -0.706 119.548 120.200 0.091 0.000 2.110 77 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 77 E C 2.150 178.784 176.600 0.056 0.000 0.988 77 E CA 1.409 57.844 56.400 0.058 0.000 0.804 77 E CB -0.235 29.469 29.700 0.006 0.000 0.745 77 E HN 0.507 nan 8.360 nan 0.000 0.458 78 I N 1.334 121.931 120.570 0.044 0.000 2.493 78 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 78 I C 0.917 177.067 176.117 0.054 0.000 1.160 78 I CA 1.297 62.621 61.300 0.040 0.000 1.445 78 I CB 0.009 38.023 38.000 0.024 0.000 1.086 78 I HN -0.019 nan 8.210 nan 0.000 0.433 79 N N -0.369 118.374 118.700 0.072 0.000 2.398 79 N HA 0.173 4.913 4.740 -0.000 0.000 0.188 79 N C -0.336 175.222 175.510 0.079 0.000 1.122 79 N CA 0.048 53.143 53.050 0.075 0.000 0.866 79 N CB 0.032 38.572 38.487 0.088 0.000 0.970 79 N HN 0.224 nan 8.380 nan 0.000 0.462 80 L N 0.828 122.106 121.223 0.093 0.000 2.325 80 L HA 0.245 4.585 4.340 -0.000 0.000 0.284 80 L C 1.227 178.148 176.870 0.085 0.000 1.089 80 L CA -0.539 54.367 54.840 0.110 0.000 0.836 80 L CB 0.951 43.112 42.059 0.169 0.000 1.184 80 L HN 0.151 nan 8.230 nan 0.000 0.444 81 A N 2.617 125.455 122.820 0.029 0.000 2.016 81 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 81 A C 1.112 178.673 177.584 -0.039 0.000 1.162 81 A CA 0.990 53.005 52.037 -0.035 0.000 0.662 81 A CB 0.194 19.110 19.000 -0.139 0.000 0.812 81 A HN 0.648 nan 8.150 nan 0.000 0.450 82 S N -3.010 112.693 115.700 0.004 0.000 2.683 82 S HA 0.664 5.134 4.470 -0.000 0.000 0.269 82 S C -1.636 173.068 174.600 0.173 0.000 1.165 82 S CA -0.159 58.045 58.200 0.007 0.000 0.840 82 S CB 0.666 63.766 63.200 -0.167 0.000 1.169 82 S HN 1.157 nan 8.310 nan 0.000 0.490 83 F N -0.739 119.189 119.950 -0.036 0.000 2.807 83 F HA 0.898 5.425 4.527 -0.000 0.000 0.316 83 F C -0.996 174.788 175.800 -0.027 0.000 1.162 83 F CA -0.870 57.092 58.000 -0.063 0.000 0.910 83 F CB 0.850 39.891 39.000 0.068 0.000 1.314 83 F HN 0.759 nan 8.300 nan 0.000 0.454 84 A N 1.214 124.087 122.820 0.089 0.000 2.365 84 A HA 0.951 5.271 4.320 -0.000 0.000 0.318 84 A C 0.180 177.921 177.584 0.262 0.000 1.091 84 A CA -0.397 51.675 52.037 0.059 0.000 0.763 84 A CB 0.692 19.703 19.000 0.018 0.000 1.248 84 A HN 2.710 nan 8.150 nan 0.000 0.442 85 G N 0.182 109.109 108.800 0.213 0.000 2.685 85 G HA2 0.157 4.117 3.960 -0.000 0.000 0.387 85 G HA3 0.157 4.117 3.960 -0.000 0.000 0.387 85 G C -0.433 174.602 174.900 0.224 0.000 1.324 85 G CA 0.074 45.302 45.100 0.213 0.000 0.878 85 G HN 1.120 nan 8.290 nan 0.000 0.527 86 Q N -1.134 118.613 119.800 -0.089 0.000 2.205 86 Q HA 0.779 5.119 4.340 -0.000 0.000 0.249 86 Q C 0.071 175.979 176.000 -0.154 0.000 0.948 86 Q CA -0.593 55.056 55.803 -0.256 0.000 0.895 86 Q CB 1.189 29.384 28.738 -0.904 0.000 1.249 86 Q HN 0.585 nan 8.270 nan 0.000 0.458 87 I N 2.491 123.020 120.570 -0.069 0.000 2.433 87 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 87 I C -0.728 175.419 176.117 0.049 0.000 1.001 87 I CA -0.667 60.553 61.300 -0.134 0.000 1.119 87 I CB 1.909 39.676 38.000 -0.388 0.000 1.289 87 I HN 0.517 nan 8.210 nan 0.000 0.438 88 Q N 4.829 124.657 119.800 0.046 0.000 2.333 88 Q HA 0.813 5.153 4.340 -0.000 0.000 0.267 88 Q C -1.043 174.877 176.000 -0.133 0.000 1.012 88 Q CA -0.692 55.092 55.803 -0.033 0.000 0.824 88 Q CB 2.882 31.582 28.738 -0.064 0.000 1.290 88 Q HN 0.767 nan 8.270 nan 0.000 0.449 89 A N 2.478 125.227 122.820 -0.119 0.000 2.520 89 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 89 A C -1.606 175.928 177.584 -0.084 0.000 1.051 89 A CA -0.638 51.323 52.037 -0.127 0.000 0.690 89 A CB 1.442 20.345 19.000 -0.162 0.000 1.281 89 A HN 0.803 nan 8.150 nan 0.000 0.402 90 D N -0.478 119.880 120.400 -0.070 0.000 3.009 90 D HA 0.285 4.925 4.640 -0.000 0.000 0.318 90 D C 0.624 176.897 176.300 -0.044 0.000 1.273 90 D CA 0.153 54.122 54.000 -0.052 0.000 1.001 90 D CB -0.098 40.675 40.800 -0.044 0.000 1.411 90 D HN 0.505 nan 8.370 nan 0.000 0.577 91 E N -0.703 119.474 120.200 -0.037 0.000 2.347 91 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 91 E C 0.127 176.718 176.600 -0.016 0.000 1.008 91 E CA 0.957 57.336 56.400 -0.035 0.000 0.852 91 E CB -0.203 29.477 29.700 -0.034 0.000 0.783 91 E HN 0.297 nan 8.360 nan 0.000 0.505 92 D N 0.428 120.822 120.400 -0.010 0.000 2.355 92 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 92 D C 0.588 176.900 176.300 0.021 0.000 1.010 92 D CA 0.661 54.666 54.000 0.009 0.000 0.875 92 D CB 0.452 41.252 40.800 0.000 0.000 0.966 92 D HN 0.487 nan 8.370 nan 0.000 0.512 93 Q N -0.685 119.117 119.800 0.003 0.000 2.829 93 Q HA 0.445 4.785 4.340 -0.000 0.000 0.296 93 Q C -1.697 174.277 176.000 -0.042 0.000 0.893 93 Q CA -0.793 55.012 55.803 0.003 0.000 0.772 93 Q CB 1.626 30.362 28.738 -0.004 0.000 1.489 93 Q HN 0.017 nan 8.270 nan 0.000 0.420 94 I N 0.505 121.037 120.570 -0.062 0.000 2.608 94 I HA 0.633 4.803 4.170 -0.000 0.000 0.295 94 I C -1.471 174.508 176.117 -0.230 0.000 1.049 94 I CA -0.973 60.205 61.300 -0.202 0.000 1.063 94 I CB 1.997 39.831 38.000 -0.276 0.000 1.248 94 I HN 0.778 nan 8.210 nan 0.000 0.424 95 R N 6.661 126.977 120.500 -0.307 0.000 2.451 95 R HA 0.473 4.813 4.340 -0.000 0.000 0.307 95 R C -2.116 174.077 176.300 -0.178 0.000 0.965 95 R CA -0.442 55.570 56.100 -0.146 0.000 0.865 95 R CB 0.984 31.245 30.300 -0.065 0.000 1.174 95 R HN 0.455 nan 8.270 nan 0.000 0.455 96 F N 5.420 125.469 119.950 0.165 0.000 2.408 96 F HA 0.414 4.941 4.527 -0.000 0.000 0.344 96 F C -0.269 175.707 175.800 0.293 0.000 1.112 96 F CA -0.325 57.788 58.000 0.189 0.000 1.096 96 F CB 1.155 40.236 39.000 0.135 0.000 1.129 96 F HN 0.476 nan 8.300 nan 0.000 0.486 97 Y N 1.704 122.149 120.300 0.242 0.000 2.581 97 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 97 Y C -1.606 174.424 175.900 0.216 0.000 1.108 97 Y CA -2.112 56.104 58.100 0.194 0.000 1.033 97 Y CB 0.820 39.346 38.460 0.110 0.000 1.318 97 Y HN 0.492 nan 8.280 nan 0.000 0.459 98 F N 0.000 120.022 119.950 0.120 0.000 2.286 98 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 98 F CA 0.000 58.014 58.000 0.024 0.000 1.383 98 F CB 0.000 39.035 39.000 0.058 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574