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 2fgg_1_A DATA FIRST_RESID 4 DATA SEQUENCE SEHVGKTCQI DVLIEEHDER TRAKARLSWA GRQXVGVGLA RLDPADEPVA DATA SEQUENCE QIGDELAIAR ALSDLANQLF ALTSSDIEAS THQP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.656 174.600 0.094 0.000 1.055 4 S CA 0.000 58.260 58.200 0.100 0.000 1.107 4 S CB 0.000 63.224 63.200 0.039 0.000 0.593 5 E N 1.803 122.039 120.200 0.060 0.000 2.186 5 E HA 0.480 4.830 4.350 0.001 0.000 0.255 5 E C -0.114 176.481 176.600 -0.008 0.000 0.881 5 E CA -0.863 55.523 56.400 -0.024 0.000 0.752 5 E CB 0.531 30.210 29.700 -0.035 0.000 1.176 5 E HN 0.885 nan 8.360 nan 0.000 0.421 6 H N -0.308 118.767 119.070 0.008 0.000 2.893 6 H HA 0.333 4.889 4.556 -0.000 0.000 0.270 6 H C -0.180 175.155 175.328 0.010 0.000 1.095 6 H CA -0.437 55.616 56.048 0.009 0.000 1.186 6 H CB 0.198 29.965 29.762 0.007 0.000 1.562 6 H HN 0.189 nan 8.280 nan 0.000 0.536 7 V N 2.135 121.898 119.914 -0.251 0.000 2.439 7 V HA 0.435 4.556 4.120 0.001 0.000 0.271 7 V C 1.024 177.103 176.094 -0.026 0.000 1.040 7 V CA 0.351 62.570 62.300 -0.135 0.000 1.002 7 V CB 0.625 32.334 31.823 -0.190 0.000 1.000 7 V HN 0.713 nan 8.190 nan 0.000 0.477 8 G N 4.857 113.670 108.800 0.022 0.000 2.820 8 G HA2 0.836 4.796 3.960 0.001 0.000 0.291 8 G HA3 0.836 4.796 3.960 0.001 0.000 0.291 8 G C -0.838 174.083 174.900 0.036 0.000 1.323 8 G CA -0.822 44.297 45.100 0.032 0.000 1.055 8 G HN 0.714 nan 8.290 nan 0.000 0.520 9 K N -1.599 118.829 120.400 0.047 0.000 2.522 9 K HA 0.744 5.065 4.320 0.001 0.000 0.275 9 K C -1.623 175.012 176.600 0.058 0.000 1.006 9 K CA -0.878 55.441 56.287 0.053 0.000 0.890 9 K CB 1.938 34.477 32.500 0.065 0.000 1.475 9 K HN 0.334 nan 8.250 nan 0.000 0.441 10 T N 0.766 115.356 114.554 0.059 0.000 2.881 10 T HA 0.416 4.766 4.350 0.001 0.000 0.291 10 T C -0.911 173.826 174.700 0.063 0.000 0.990 10 T CA -0.467 61.663 62.100 0.050 0.000 0.976 10 T CB 0.616 69.505 68.868 0.035 0.000 0.970 10 T HN 0.626 nan 8.240 nan 0.000 0.438 11 C N 2.574 121.910 119.300 0.060 0.000 2.505 11 C HA 0.706 5.166 4.460 0.001 0.000 0.358 11 C C -0.125 174.886 174.990 0.035 0.000 1.226 11 C CA -0.872 58.185 59.018 0.066 0.000 1.900 11 C CB 1.433 29.218 27.740 0.076 0.000 2.306 11 C HN 0.764 nan 8.230 nan 0.000 0.512 12 Q N 0.553 120.373 119.800 0.034 0.000 2.347 12 Q HA 0.595 4.936 4.340 0.001 0.000 0.271 12 Q C -1.507 174.502 176.000 0.015 0.000 1.064 12 Q CA -0.300 55.514 55.803 0.018 0.000 0.800 12 Q CB 2.265 31.014 28.738 0.017 0.000 1.304 12 Q HN 0.606 nan 8.270 nan 0.000 0.438 13 I N 2.182 122.752 120.570 0.000 0.000 2.321 13 I HA 0.190 4.361 4.170 0.001 0.000 0.291 13 I C -0.567 175.550 176.117 -0.001 0.000 0.998 13 I CA -0.502 60.796 61.300 -0.005 0.000 1.227 13 I CB 1.180 39.166 38.000 -0.024 0.000 1.368 13 I HN 0.345 nan 8.210 nan 0.000 0.466 14 D N 7.027 127.430 120.400 0.005 0.000 2.347 14 D HA 0.238 4.878 4.640 0.001 0.000 0.235 14 D C -0.392 175.910 176.300 0.004 0.000 1.149 14 D CA -0.064 53.939 54.000 0.006 0.000 0.850 14 D CB 1.851 42.657 40.800 0.009 0.000 1.061 14 D HN 0.054 nan 8.370 nan 0.000 0.487 15 V N 3.368 123.283 119.914 0.002 0.000 2.394 15 V HA 0.305 4.426 4.120 0.001 0.000 0.282 15 V C 0.054 176.151 176.094 0.006 0.000 1.031 15 V CA -0.867 61.435 62.300 0.003 0.000 0.881 15 V CB 1.602 33.426 31.823 0.001 0.000 0.982 15 V HN 0.314 nan 8.190 nan 0.000 0.451 16 L N 6.814 128.042 121.223 0.009 0.000 2.341 16 L HA 0.725 5.066 4.340 0.001 0.000 0.278 16 L C -0.816 176.064 176.870 0.016 0.000 1.005 16 L CA 0.042 54.888 54.840 0.011 0.000 0.818 16 L CB 1.445 43.510 42.059 0.011 0.000 1.259 16 L HN 0.550 nan 8.230 nan 0.000 0.418 17 I N 4.337 124.917 120.570 0.016 0.000 2.382 17 I HA 0.418 4.588 4.170 0.001 0.000 0.286 17 I C -0.454 175.679 176.117 0.027 0.000 1.002 17 I CA -0.153 61.162 61.300 0.025 0.000 1.135 17 I CB 1.536 39.548 38.000 0.020 0.000 1.288 17 I HN 0.567 nan 8.210 nan 0.000 0.448 18 E N 5.764 125.992 120.200 0.047 0.000 2.171 18 E HA 0.500 4.850 4.350 0.001 0.000 0.271 18 E C -1.036 175.629 176.600 0.108 0.000 0.916 18 E CA -0.788 55.633 56.400 0.034 0.000 0.774 18 E CB 1.769 31.462 29.700 -0.012 0.000 1.128 18 E HN 0.470 nan 8.360 nan 0.000 0.403 19 E N 2.021 122.262 120.200 0.067 0.000 2.129 19 E HA 0.199 4.550 4.350 0.001 0.000 0.268 19 E C 0.171 176.837 176.600 0.109 0.000 0.900 19 E CA -0.273 56.196 56.400 0.114 0.000 0.755 19 E CB 1.172 30.907 29.700 0.058 0.000 1.117 19 E HN 0.523 nan 8.360 nan 0.000 0.410 20 H N 1.581 120.651 119.070 0.001 0.000 2.260 20 H HA -0.044 4.511 4.556 -0.000 0.000 0.304 20 H C 0.313 175.642 175.328 0.001 0.000 1.059 20 H CA 0.705 56.754 56.048 0.001 0.000 1.305 20 H CB 0.471 30.234 29.762 0.002 0.000 1.388 20 H HN 0.463 nan 8.280 nan 0.000 0.496 21 D N -0.059 120.414 120.400 0.122 0.000 2.478 21 D HA -0.055 4.586 4.640 0.001 0.000 0.269 21 D C 1.657 178.011 176.300 0.089 0.000 1.232 21 D CA -0.063 54.002 54.000 0.109 0.000 1.059 21 D CB 0.742 41.574 40.800 0.054 0.000 1.104 21 D HN 0.397 nan 8.370 nan 0.000 0.566 22 E N 0.291 120.506 120.200 0.025 0.000 2.158 22 E HA -0.159 4.191 4.350 0.001 0.000 0.191 22 E C 0.136 176.743 176.600 0.012 0.000 0.982 22 E CA 0.751 57.159 56.400 0.013 0.000 0.823 22 E CB 0.519 30.218 29.700 -0.002 0.000 0.766 22 E HN 0.124 nan 8.360 nan 0.000 0.468 23 R N 0.592 121.092 120.500 -0.001 0.000 1.978 23 R HA -0.046 4.295 4.340 0.001 0.000 0.170 23 R C -1.229 175.039 176.300 -0.054 0.000 0.918 23 R CA 0.632 56.692 56.100 -0.066 0.000 0.696 23 R CB -2.005 28.227 30.300 -0.114 0.000 1.445 23 R HN 0.257 nan 8.270 nan 0.000 0.284 24 T N -0.401 114.155 114.554 0.004 0.000 2.817 24 T HA 0.647 4.998 4.350 0.001 0.000 0.293 24 T C -0.208 174.511 174.700 0.031 0.000 0.964 24 T CA -0.403 61.734 62.100 0.060 0.000 1.085 24 T CB 0.792 69.691 68.868 0.051 0.000 0.921 24 T HN 0.310 nan 8.240 nan 0.000 0.502 25 R N 2.943 123.493 120.500 0.084 0.000 2.599 25 R HA 0.698 5.038 4.340 0.001 0.000 0.295 25 R C -1.360 174.976 176.300 0.060 0.000 0.963 25 R CA -0.705 55.430 56.100 0.058 0.000 0.883 25 R CB 1.698 32.050 30.300 0.087 0.000 1.171 25 R HN 0.799 nan 8.270 nan 0.000 0.450 26 A N 4.010 126.851 122.820 0.034 0.000 2.350 26 A HA 0.566 4.886 4.320 0.001 0.000 0.324 26 A C -1.060 176.538 177.584 0.022 0.000 1.118 26 A CA -0.772 51.282 52.037 0.027 0.000 0.783 26 A CB 1.245 20.256 19.000 0.017 0.000 1.236 26 A HN 0.718 nan 8.150 nan 0.000 0.457 27 K N 0.980 121.392 120.400 0.020 0.000 2.376 27 K HA 0.625 4.945 4.320 0.001 0.000 0.257 27 K C -0.802 175.803 176.600 0.009 0.000 0.939 27 K CA -0.377 55.920 56.287 0.016 0.000 0.809 27 K CB 2.283 34.795 32.500 0.020 0.000 1.121 27 K HN 0.755 nan 8.250 nan 0.000 0.425 28 A N 3.672 126.494 122.820 0.003 0.000 2.277 28 A HA 0.350 4.671 4.320 0.001 0.000 0.318 28 A C -0.594 176.989 177.584 -0.002 0.000 1.339 28 A CA -0.628 51.407 52.037 -0.003 0.000 0.875 28 A CB 0.422 19.414 19.000 -0.013 0.000 1.158 28 A HN 0.768 nan 8.150 nan 0.000 0.514 29 R N 2.827 123.329 120.500 0.004 0.000 2.294 29 R HA 0.607 4.948 4.340 0.001 0.000 0.319 29 R C -1.646 174.663 176.300 0.015 0.000 0.984 29 R CA -0.540 55.567 56.100 0.011 0.000 0.861 29 R CB 0.869 31.179 30.300 0.016 0.000 1.104 29 R HN 0.601 nan 8.270 nan 0.000 0.451 30 L N 2.887 124.124 121.223 0.024 0.000 2.385 30 L HA 0.417 4.758 4.340 0.001 0.000 0.273 30 L C -1.132 175.797 176.870 0.098 0.000 0.990 30 L CA -0.028 54.840 54.840 0.047 0.000 0.821 30 L CB 2.436 44.499 42.059 0.008 0.000 1.279 30 L HN 0.532 nan 8.230 nan 0.000 0.412 31 S N 5.663 121.434 115.700 0.119 0.000 2.439 31 S HA 0.460 4.931 4.470 0.001 0.000 0.282 31 S C -1.340 173.411 174.600 0.252 0.000 1.170 31 S CA -0.316 57.964 58.200 0.133 0.000 1.054 31 S CB 0.028 63.275 63.200 0.079 0.000 0.956 31 S HN 0.629 nan 8.310 nan 0.000 0.490 32 W N 2.326 123.616 121.300 -0.016 0.000 3.259 32 W HA 0.413 5.074 4.660 0.001 0.000 0.331 32 W C -0.231 176.279 176.519 -0.016 0.000 1.144 32 W CA -0.702 56.632 57.345 -0.019 0.000 1.227 32 W CB 1.331 30.775 29.460 -0.026 0.000 1.371 32 W HN 0.855 nan 8.180 nan 0.000 0.491 33 A N 3.676 126.051 122.820 -0.742 0.000 2.704 33 A HA -0.012 4.308 4.320 0.001 0.000 0.299 33 A C 1.295 178.752 177.584 -0.211 0.000 1.507 33 A CA 2.320 54.046 52.037 -0.518 0.000 0.776 33 A CB -1.881 16.864 19.000 -0.427 0.000 1.027 33 A HN 2.318 nan 8.150 nan 0.000 0.475 34 G N -1.570 107.134 108.800 -0.160 0.000 2.168 34 G HA2 -0.207 3.754 3.960 0.001 0.000 0.257 34 G HA3 -0.207 3.754 3.960 0.001 0.000 0.257 34 G C 0.056 174.939 174.900 -0.029 0.000 0.997 34 G CA 1.433 46.485 45.100 -0.079 0.000 0.708 34 G HN 2.359 nan 8.290 nan 0.000 0.520 35 R N -1.300 119.201 120.500 0.002 0.000 2.795 35 R HA 0.733 5.073 4.340 0.001 0.000 0.275 35 R C -0.295 176.042 176.300 0.062 0.000 0.981 35 R CA -1.095 55.026 56.100 0.035 0.000 0.917 35 R CB 1.241 31.569 30.300 0.047 0.000 1.202 35 R HN 0.058 nan 8.270 nan 0.000 0.469 39 G N 2.597 111.396 108.800 -0.001 0.000 2.338 39 G HA2 0.647 4.607 3.960 0.001 0.000 0.298 39 G HA3 0.647 4.607 3.960 0.001 0.000 0.298 39 G C -0.791 174.112 174.900 0.004 0.000 1.140 39 G CA -0.520 44.579 45.100 -0.002 0.000 0.860 39 G HN 0.734 nan 8.290 nan 0.000 0.470 40 V N 1.437 121.355 119.914 0.007 0.000 2.495 40 V HA 0.847 4.968 4.120 0.001 0.000 0.298 40 V C 0.593 176.691 176.094 0.006 0.000 1.031 40 V CA -0.496 61.809 62.300 0.009 0.000 0.871 40 V CB 1.537 33.367 31.823 0.012 0.000 0.988 40 V HN 0.999 nan 8.190 nan 0.000 0.432 41 G N 3.651 112.455 108.800 0.006 0.000 2.591 41 G HA2 0.792 4.752 3.960 0.001 0.000 0.306 41 G HA3 0.792 4.752 3.960 0.001 0.000 0.306 41 G C -1.663 173.236 174.900 -0.002 0.000 1.334 41 G CA -0.604 44.497 45.100 0.002 0.000 0.981 41 G HN 0.569 nan 8.290 nan 0.000 0.491 42 L N 0.893 122.110 121.223 -0.010 0.000 2.436 42 L HA 0.776 5.116 4.340 0.001 0.000 0.268 42 L C 0.027 176.884 176.870 -0.022 0.000 0.974 42 L CA -0.706 54.119 54.840 -0.024 0.000 0.826 42 L CB 2.466 44.500 42.059 -0.042 0.000 1.291 42 L HN 0.746 nan 8.230 nan 0.000 0.406 43 A N 3.409 126.215 122.820 -0.023 0.000 2.371 43 A HA 0.993 5.313 4.320 0.001 0.000 0.311 43 A C -0.100 177.467 177.584 -0.029 0.000 1.068 43 A CA -0.271 51.755 52.037 -0.019 0.000 0.744 43 A CB 1.961 20.956 19.000 -0.008 0.000 1.239 43 A HN 0.832 nan 8.150 nan 0.000 0.435 44 R N -0.290 120.192 120.500 -0.029 0.000 4.121 44 R HA -0.104 4.236 4.340 0.001 0.000 0.096 44 R C -0.989 175.303 176.300 -0.013 0.000 0.256 44 R CA -0.386 55.702 56.100 -0.020 0.000 0.578 44 R CB -0.956 29.335 30.300 -0.014 0.000 0.995 44 R HN 0.878 nan 8.270 nan 0.000 0.558 45 L N 3.276 124.494 121.223 -0.008 0.000 4.597 45 L HA -0.215 4.126 4.340 0.001 0.000 0.573 45 L C 0.151 177.020 176.870 -0.002 0.000 0.951 45 L CA 2.287 57.126 54.840 -0.003 0.000 0.522 45 L CB -1.354 40.705 42.059 -0.000 0.000 0.470 45 L HN 0.941 nan 8.230 nan 0.000 1.134 46 D N 0.875 121.274 120.400 -0.001 0.000 3.603 46 D HA 0.051 4.692 4.640 0.001 0.000 0.284 46 D C -1.423 174.876 176.300 -0.001 0.000 1.200 46 D CA -0.195 53.804 54.000 -0.002 0.000 0.850 46 D CB -0.385 40.413 40.800 -0.002 0.000 1.770 46 D HN 0.286 nan 8.370 nan 0.000 0.383 47 P HA 0.227 nan 4.420 nan 0.000 0.212 47 P C 0.115 177.417 177.300 0.003 0.000 1.180 47 P CA 2.345 65.446 63.100 0.000 0.000 0.906 47 P CB 0.018 31.718 31.700 0.001 0.000 0.782 48 A N -0.145 122.677 122.820 0.004 0.000 1.736 48 A HA -0.040 4.280 4.320 0.001 0.000 0.241 48 A C -0.442 177.143 177.584 0.002 0.000 1.265 48 A CA 0.243 52.282 52.037 0.003 0.000 0.638 48 A CB -2.189 16.812 19.000 0.003 0.000 1.317 48 A HN 0.325 nan 8.150 nan 0.000 0.231 49 D N 1.797 122.198 120.400 0.002 0.000 2.346 49 D HA 0.470 5.111 4.640 0.001 0.000 0.255 49 D C 0.774 177.076 176.300 0.003 0.000 1.276 49 D CA 0.357 54.359 54.000 0.003 0.000 0.941 49 D CB 0.518 41.319 40.800 0.002 0.000 1.199 49 D HN 0.612 nan 8.370 nan 0.000 0.537 50 E N 2.236 122.438 120.200 0.004 0.000 2.633 50 E HA 0.147 4.497 4.350 0.001 0.000 0.222 50 E C -1.616 174.987 176.600 0.005 0.000 0.899 50 E CA -0.134 56.269 56.400 0.005 0.000 1.292 50 E CB 0.197 29.900 29.700 0.006 0.000 1.257 50 E HN 0.245 nan 8.360 nan 0.000 0.626 51 P HA -0.026 nan 4.420 nan 0.000 0.206 51 P C 0.474 177.777 177.300 0.005 0.000 1.212 51 P CA 1.022 64.124 63.100 0.004 0.000 0.919 51 P CB 0.235 31.937 31.700 0.004 0.000 0.755 52 V N -1.560 118.358 119.914 0.006 0.000 3.865 52 V HA -0.019 4.101 4.120 0.001 0.000 0.463 52 V C 0.490 176.588 176.094 0.007 0.000 0.682 52 V CA 1.108 63.411 62.300 0.006 0.000 1.913 52 V CB -1.567 30.259 31.823 0.004 0.000 2.326 52 V HN 0.891 nan 8.190 nan 0.000 0.496 53 A N 3.151 125.976 122.820 0.009 0.000 1.317 53 A HA -0.307 4.013 4.320 0.001 0.000 0.266 53 A C 1.364 178.953 177.584 0.009 0.000 1.989 53 A CA 2.017 54.059 52.037 0.009 0.000 1.092 53 A CB -1.850 17.155 19.000 0.007 0.000 1.466 53 A HN 1.797 nan 8.150 nan 0.000 0.720 54 Q N 0.150 119.954 119.800 0.007 0.000 2.123 54 Q HA -0.014 4.326 4.340 0.001 0.000 0.199 54 Q C 2.113 178.116 176.000 0.005 0.000 0.966 54 Q CA 1.690 57.497 55.803 0.006 0.000 0.845 54 Q CB -0.180 28.560 28.738 0.004 0.000 0.907 54 Q HN 0.853 nan 8.270 nan 0.000 0.439 55 I N 0.143 120.716 120.570 0.005 0.000 2.127 55 I HA -0.230 3.941 4.170 0.001 0.000 0.241 55 I C 2.360 178.480 176.117 0.005 0.000 1.075 55 I CA 1.287 62.589 61.300 0.004 0.000 1.334 55 I CB -0.717 37.285 38.000 0.003 0.000 1.040 55 I HN 0.330 nan 8.210 nan 0.000 0.405 56 G N 0.433 109.237 108.800 0.006 0.000 2.440 56 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 56 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 56 G C 1.221 176.127 174.900 0.010 0.000 1.154 56 G CA 1.064 46.169 45.100 0.008 0.000 0.767 56 G HN 0.295 nan 8.290 nan 0.000 0.552 57 D N 0.810 121.217 120.400 0.011 0.000 2.084 57 D HA -0.098 4.542 4.640 0.001 0.000 0.194 57 D C 2.643 178.948 176.300 0.009 0.000 0.990 57 D CA 1.447 55.455 54.000 0.012 0.000 0.826 57 D CB -0.472 40.335 40.800 0.011 0.000 0.971 57 D HN 0.686 nan 8.370 nan 0.000 0.453 58 E N 0.483 120.686 120.200 0.006 0.000 2.150 58 E HA -0.154 4.197 4.350 0.001 0.000 0.193 58 E C 2.095 178.697 176.600 0.003 0.000 0.985 58 E CA 0.579 56.981 56.400 0.004 0.000 0.814 58 E CB -0.356 29.346 29.700 0.003 0.000 0.752 58 E HN 0.168 nan 8.360 nan 0.000 0.466 59 L N 1.494 122.720 121.223 0.003 0.000 2.093 59 L HA 0.032 4.373 4.340 0.001 0.000 0.208 59 L C 2.432 179.303 176.870 0.002 0.000 1.085 59 L CA 1.946 56.788 54.840 0.002 0.000 0.755 59 L CB -0.721 41.338 42.059 0.001 0.000 0.904 59 L HN 0.198 nan 8.230 nan 0.000 0.435 60 A N -0.194 122.628 122.820 0.004 0.000 1.902 60 A HA -0.166 4.154 4.320 0.001 0.000 0.217 60 A C 2.267 179.854 177.584 0.005 0.000 1.181 60 A CA 2.026 54.066 52.037 0.005 0.000 0.623 60 A CB -0.816 18.191 19.000 0.011 0.000 0.818 60 A HN 0.486 nan 8.150 nan 0.000 0.443 61 I N -0.178 120.395 120.570 0.005 0.000 2.179 61 I HA -0.289 3.882 4.170 0.001 0.000 0.242 61 I C 2.992 179.109 176.117 0.000 0.000 1.088 61 I CA 1.047 62.349 61.300 0.003 0.000 1.357 61 I CB -0.414 37.587 38.000 0.002 0.000 1.051 61 I HN 0.359 nan 8.210 nan 0.000 0.409 62 A N 1.101 123.922 122.820 0.001 0.000 1.883 62 A HA -0.233 4.087 4.320 0.001 0.000 0.217 62 A C 2.402 179.988 177.584 0.003 0.000 1.186 62 A CA 1.749 53.786 52.037 0.001 0.000 0.624 62 A CB -0.622 18.380 19.000 0.003 0.000 0.822 62 A HN 0.352 nan 8.150 nan 0.000 0.444 63 R N -0.637 119.865 120.500 0.003 0.000 2.092 63 R HA 0.007 4.348 4.340 0.001 0.000 0.231 63 R C 2.471 178.773 176.300 0.004 0.000 1.119 63 R CA 1.036 57.139 56.100 0.004 0.000 0.970 63 R CB -0.455 29.846 30.300 0.002 0.000 0.864 63 R HN 0.512 nan 8.270 nan 0.000 0.440 64 A N 1.428 124.249 122.820 0.002 0.000 1.902 64 A HA -0.120 4.201 4.320 0.001 0.000 0.217 64 A C 2.162 179.742 177.584 -0.007 0.000 1.181 64 A CA 1.170 53.207 52.037 -0.000 0.000 0.623 64 A CB -0.491 18.509 19.000 0.001 0.000 0.818 64 A HN 0.167 nan 8.150 nan 0.000 0.443 65 L N -0.459 120.758 121.223 -0.010 0.000 2.109 65 L HA -0.123 4.218 4.340 0.001 0.000 0.207 65 L C 2.812 179.672 176.870 -0.018 0.000 1.086 65 L CA 1.230 56.056 54.840 -0.022 0.000 0.760 65 L CB -0.475 41.571 42.059 -0.022 0.000 0.910 65 L HN 0.324 nan 8.230 nan 0.000 0.437 66 S N -0.173 115.529 115.700 0.003 0.000 2.359 66 S HA -0.240 4.230 4.470 0.001 0.000 0.224 66 S C 1.615 176.232 174.600 0.027 0.000 1.035 66 S CA 1.716 59.931 58.200 0.025 0.000 1.018 66 S CB -0.334 62.883 63.200 0.028 0.000 0.876 66 S HN 0.469 nan 8.310 nan 0.000 0.448 67 D N 1.192 121.601 120.400 0.014 0.000 2.104 67 D HA -0.101 4.540 4.640 0.001 0.000 0.194 67 D C 1.885 178.185 176.300 -0.000 0.000 0.994 67 D CA 0.820 54.828 54.000 0.013 0.000 0.830 67 D CB -0.376 40.429 40.800 0.008 0.000 0.959 67 D HN 0.240 nan 8.370 nan 0.000 0.452 68 L N 0.412 121.621 121.223 -0.024 0.000 2.056 68 L HA 0.071 4.412 4.340 0.001 0.000 0.207 68 L C 2.236 179.041 176.870 -0.108 0.000 1.078 68 L CA 2.036 56.842 54.840 -0.057 0.000 0.749 68 L CB -1.038 40.981 42.059 -0.066 0.000 0.901 68 L HN 0.070 nan 8.230 nan 0.000 0.433 69 A N -0.215 122.537 122.820 -0.113 0.000 1.883 69 A HA -0.250 4.070 4.320 0.001 0.000 0.217 69 A C 2.079 179.572 177.584 -0.152 0.000 1.186 69 A CA 2.028 53.932 52.037 -0.221 0.000 0.624 69 A CB -0.845 18.092 19.000 -0.104 0.000 0.822 69 A HN 0.615 nan 8.150 nan 0.000 0.444 70 N N -0.184 118.568 118.700 0.087 0.000 2.166 70 N HA -0.158 4.583 4.740 0.001 0.000 0.186 70 N C 1.868 177.446 175.510 0.114 0.000 1.019 70 N CA 1.562 54.738 53.050 0.209 0.000 0.856 70 N CB -0.474 38.095 38.487 0.138 0.000 0.993 70 N HN 0.691 nan 8.380 nan 0.000 0.426 71 Q N 0.260 120.076 119.800 0.026 0.000 2.119 71 Q HA 0.033 4.373 4.340 0.001 0.000 0.201 71 Q C 2.070 178.058 176.000 -0.020 0.000 0.972 71 Q CA 0.755 56.565 55.803 0.012 0.000 0.847 71 Q CB -0.045 28.691 28.738 -0.002 0.000 0.903 71 Q HN 0.343 nan 8.270 nan 0.000 0.433 72 L N -0.785 120.360 121.223 -0.130 0.000 2.217 72 L HA -0.114 4.227 4.340 0.001 0.000 0.211 72 L C 1.814 178.579 176.870 -0.176 0.000 1.107 72 L CA 0.583 55.288 54.840 -0.225 0.000 0.783 72 L CB -0.158 41.648 42.059 -0.421 0.000 0.919 72 L HN 0.179 nan 8.230 nan 0.000 0.442 73 F N -0.006 119.923 119.950 -0.033 0.000 2.146 73 F HA -0.121 4.407 4.527 0.002 0.000 0.298 73 F C 2.581 178.381 175.800 0.000 0.000 1.096 73 F CA 0.976 58.965 58.000 -0.018 0.000 1.275 73 F CB -0.955 38.034 39.000 -0.018 0.000 1.008 73 F HN -0.007 nan 8.300 nan 0.000 0.480 74 A N -0.349 122.582 122.820 0.185 0.000 1.972 74 A HA -0.145 4.176 4.320 0.001 0.000 0.219 74 A C 2.116 179.756 177.584 0.093 0.000 1.169 74 A CA 1.408 53.514 52.037 0.115 0.000 0.635 74 A CB -0.960 18.091 19.000 0.086 0.000 0.810 74 A HN 0.332 nan 8.150 nan 0.000 0.446 75 L N -0.324 120.948 121.223 0.081 0.000 2.109 75 L HA -0.046 4.294 4.340 0.001 0.000 0.207 75 L C 2.410 179.338 176.870 0.096 0.000 1.086 75 L CA 2.650 57.542 54.840 0.087 0.000 0.760 75 L CB -1.114 41.005 42.059 0.100 0.000 0.910 75 L HN 0.362 nan 8.230 nan 0.000 0.437 76 T N -1.352 113.258 114.554 0.094 0.000 2.684 76 T HA -0.216 4.135 4.350 0.001 0.000 0.267 76 T C 2.061 176.819 174.700 0.096 0.000 1.036 76 T CA 1.755 63.916 62.100 0.101 0.000 1.148 76 T CB -0.510 68.430 68.868 0.119 0.000 0.863 76 T HN 0.463 nan 8.240 nan 0.000 0.436 77 S N 0.646 116.406 115.700 0.101 0.000 2.356 77 S HA -0.153 4.317 4.470 0.001 0.000 0.223 77 S C 2.381 177.023 174.600 0.070 0.000 1.032 77 S CA 1.883 60.131 58.200 0.080 0.000 1.005 77 S CB -0.707 62.537 63.200 0.074 0.000 0.867 77 S HN 0.441 nan 8.310 nan 0.000 0.449 78 S N 0.850 116.593 115.700 0.071 0.000 2.359 78 S HA -0.169 4.302 4.470 0.001 0.000 0.224 78 S C 1.588 176.224 174.600 0.060 0.000 1.035 78 S CA 1.961 60.200 58.200 0.065 0.000 1.018 78 S CB -0.933 62.305 63.200 0.063 0.000 0.876 78 S HN 0.631 nan 8.310 nan 0.000 0.448 79 D N 1.067 121.504 120.400 0.063 0.000 2.097 79 D HA -0.024 4.617 4.640 0.001 0.000 0.195 79 D C 1.953 178.278 176.300 0.042 0.000 0.989 79 D CA 1.135 55.166 54.000 0.052 0.000 0.827 79 D CB -0.490 40.350 40.800 0.067 0.000 0.966 79 D HN 0.459 nan 8.370 nan 0.000 0.456 80 I N 1.292 121.894 120.570 0.053 0.000 2.151 80 I HA -0.252 3.919 4.170 0.001 0.000 0.243 80 I C 2.243 178.387 176.117 0.045 0.000 1.080 80 I CA 1.136 62.464 61.300 0.046 0.000 1.339 80 I CB -0.129 37.903 38.000 0.052 0.000 1.039 80 I HN -0.066 nan 8.210 nan 0.000 0.409 81 E N 0.819 121.055 120.200 0.060 0.000 2.106 81 E HA -0.158 4.192 4.350 0.001 0.000 0.192 81 E C 2.297 178.945 176.600 0.080 0.000 0.984 81 E CA 1.357 57.812 56.400 0.091 0.000 0.806 81 E CB -0.371 29.390 29.700 0.103 0.000 0.750 81 E HN 0.518 nan 8.360 nan 0.000 0.458 82 A N 1.535 124.370 122.820 0.026 0.000 1.898 82 A HA -0.182 4.139 4.320 0.001 0.000 0.216 82 A C 2.451 179.961 177.584 -0.123 0.000 1.181 82 A CA 2.223 54.226 52.037 -0.057 0.000 0.620 82 A CB -0.646 18.341 19.000 -0.022 0.000 0.819 82 A HN 0.352 nan 8.150 nan 0.000 0.442 83 S N -0.456 115.210 115.700 -0.056 0.000 2.368 83 S HA -0.033 4.437 4.470 0.001 0.000 0.225 83 S C 0.835 175.396 174.600 -0.066 0.000 1.030 83 S CA 1.517 59.685 58.200 -0.053 0.000 0.999 83 S CB -0.812 62.378 63.200 -0.016 0.000 0.844 83 S HN 0.934 nan 8.310 nan 0.000 0.459 84 T N 0.443 114.975 114.554 -0.038 0.000 3.143 84 T HA 0.487 4.838 4.350 0.001 0.000 0.312 84 T C -0.556 174.188 174.700 0.073 0.000 0.986 84 T CA -0.758 61.339 62.100 -0.006 0.000 1.024 84 T CB 0.659 69.539 68.868 0.020 0.000 1.030 84 T HN 0.664 nan 8.240 nan 0.000 0.448 85 H N 2.255 121.331 119.070 0.011 0.000 2.852 85 H HA 0.485 5.041 4.556 0.001 0.000 0.362 85 H C -0.331 175.001 175.328 0.008 0.000 1.122 85 H CA -0.324 55.729 56.048 0.009 0.000 1.419 85 H CB 0.563 30.330 29.762 0.008 0.000 1.401 85 H HN 0.618 nan 8.280 nan 0.000 0.609 86 Q N 1.509 121.283 119.800 -0.043 0.000 3.761 86 Q HA 0.329 4.670 4.340 0.001 0.000 0.206 86 Q C -2.747 173.271 176.000 0.031 0.000 0.900 86 Q CA -1.332 54.423 55.803 -0.080 0.000 0.737 86 Q CB 0.141 28.824 28.738 -0.092 0.000 1.454 86 Q HN 0.743 nan 8.270 nan 0.000 0.448 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P CA 0.000 63.150 63.100 0.083 0.000 0.800 87 P CB 0.000 31.765 31.700 0.107 0.000 0.726