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 2a06_1_T DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.889 174.900 -0.018 0.000 0.000 1 G CA 0.000 nan 45.100 nan 0.000 0.000 2 R N 0.749 121.228 120.500 -0.035 0.000 2.265 2 R HA 0.458 4.798 4.340 0.000 0.000 0.328 2 R C -0.355 175.891 176.300 -0.090 0.000 0.969 2 R CA -0.578 55.485 56.100 -0.061 0.000 0.832 2 R CB 1.526 31.770 30.300 -0.093 0.000 1.139 2 R HN 0.798 nan 8.270 nan 0.000 0.457 3 Q N 1.805 121.568 119.800 -0.062 0.000 2.456 3 Q HA 0.383 4.723 4.340 0.000 0.000 0.283 3 Q C -1.123 174.811 176.000 -0.110 0.000 1.084 3 Q CA -0.925 54.829 55.803 -0.083 0.000 0.801 3 Q CB 1.145 29.902 28.738 0.032 0.000 1.434 3 Q HN 0.264 nan 8.270 nan 0.000 0.419 4 F N 1.076 121.010 119.950 -0.028 0.000 2.578 4 F HA 0.344 4.871 4.527 0.000 0.000 0.381 4 F C 1.591 177.318 175.800 -0.123 0.000 1.069 4 F CA 2.217 60.185 58.000 -0.054 0.000 1.231 4 F CB 0.828 39.799 39.000 -0.048 0.000 1.086 4 F HN 0.972 nan 8.300 nan 0.000 0.564 5 G N 2.139 110.964 108.800 0.043 0.000 2.278 5 G HA2 -0.260 3.700 3.960 0.000 0.000 0.210 5 G HA3 -0.260 3.700 3.960 0.000 0.000 0.210 5 G C 0.371 175.134 174.900 -0.228 0.000 1.000 5 G CA -0.111 44.902 45.100 -0.144 0.000 0.635 5 G HN 0.774 nan 8.290 nan 0.000 0.495 6 H N -0.057 119.020 119.070 0.012 0.000 2.885 6 H HA 0.476 5.032 4.556 0.000 0.000 0.254 6 H C 2.086 177.392 175.328 -0.037 0.000 1.185 6 H CA -0.404 55.636 56.048 -0.013 0.000 1.029 6 H CB 0.456 30.207 29.762 -0.018 0.000 1.743 6 H HN 0.288 nan 8.280 nan 0.000 0.632 7 L N -0.473 120.778 121.223 0.047 0.000 1.982 7 L HA 0.059 4.399 4.340 0.000 0.000 0.206 7 L C 1.041 177.914 176.870 0.005 0.000 1.078 7 L CA 1.169 56.002 54.840 -0.012 0.000 0.749 7 L CB 0.149 42.168 42.059 -0.067 0.000 0.894 7 L HN 0.164 nan 8.230 nan 0.000 0.436 8 T N -2.115 112.446 114.554 0.012 0.000 2.693 8 T HA 0.257 4.607 4.350 0.000 0.000 0.304 8 T C -1.460 173.244 174.700 0.006 0.000 1.471 8 T CA -0.750 61.354 62.100 0.007 0.000 0.993 8 T CB 1.602 70.468 68.868 -0.004 0.000 1.554 8 T HN 0.085 nan 8.240 nan 0.000 0.496 9 R N 1.996 122.494 120.500 -0.003 0.000 2.221 9 R HA 0.676 5.016 4.340 0.000 0.000 0.327 9 R C -1.495 174.787 176.300 -0.030 0.000 1.033 9 R CA -0.324 55.767 56.100 -0.016 0.000 0.887 9 R CB 0.381 30.672 30.300 -0.016 0.000 1.057 9 R HN 0.410 nan 8.270 nan 0.000 0.455 10 V N 5.675 125.561 119.914 -0.047 0.000 2.638 10 V HA 0.533 4.653 4.120 0.000 0.000 0.306 10 V C -0.399 175.617 176.094 -0.131 0.000 1.052 10 V CA -0.819 61.441 62.300 -0.066 0.000 0.885 10 V CB 2.018 33.816 31.823 -0.042 0.000 0.999 10 V HN 0.814 nan 8.190 nan 0.000 0.424 11 R N 2.948 123.323 120.500 -0.208 0.000 2.686 11 R HA 0.582 4.922 4.340 0.000 0.000 0.283 11 R C -0.496 175.517 176.300 -0.479 0.000 0.978 11 R CA -0.869 54.943 56.100 -0.481 0.000 0.897 11 R CB 1.441 31.285 30.300 -0.760 0.000 1.192 11 R HN 0.935 nan 8.270 nan 0.000 0.457 12 H N -1.476 117.587 119.070 -0.011 0.000 2.862 12 H HA -0.121 4.435 4.556 0.000 0.000 0.290 12 H C -0.774 174.543 175.328 -0.018 0.000 1.211 12 H CA 0.346 56.386 56.048 -0.013 0.000 1.140 12 H CB -1.931 27.828 29.762 -0.005 0.000 1.341 12 H HN 0.155 nan 8.280 nan 0.000 0.392 13 V N 1.835 121.759 119.914 0.018 0.000 2.417 13 V HA 0.440 4.560 4.120 0.000 0.000 0.291 13 V C 0.936 176.996 176.094 -0.056 0.000 1.024 13 V CA -0.597 61.700 62.300 -0.005 0.000 0.861 13 V CB 2.460 34.273 31.823 -0.017 0.000 0.985 13 V HN 0.195 nan 8.190 nan 0.000 0.436 14 I N 3.595 124.112 120.570 -0.089 0.000 2.404 14 I HA 0.505 4.675 4.170 0.000 0.000 0.293 14 I C -0.000 175.929 176.117 -0.313 0.000 0.992 14 I CA -0.197 60.961 61.300 -0.237 0.000 1.149 14 I CB 2.096 39.910 38.000 -0.310 0.000 1.315 14 I HN 0.494 nan 8.210 nan 0.000 0.446 15 T N 5.071 119.406 114.554 -0.365 0.000 2.807 15 T HA 0.544 4.894 4.350 0.000 0.000 0.279 15 T C -1.012 173.478 174.700 -0.350 0.000 0.993 15 T CA -0.472 61.475 62.100 -0.256 0.000 0.970 15 T CB 0.785 69.584 68.868 -0.116 0.000 0.950 15 T HN 0.188 nan 8.240 nan 0.000 0.441 16 Y N 0.947 121.244 120.300 -0.005 0.000 2.364 16 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 16 Y C 0.573 176.466 175.900 -0.012 0.000 0.975 16 Y CA -0.810 57.286 58.100 -0.007 0.000 1.089 16 Y CB 1.890 40.347 38.460 -0.004 0.000 1.192 16 Y HN 0.542 nan 8.280 nan 0.000 0.454 17 S N 3.185 118.964 115.700 0.132 0.000 2.564 17 S HA 0.651 5.121 4.470 0.000 0.000 0.274 17 S C -1.227 173.401 174.600 0.046 0.000 1.124 17 S CA -0.880 57.357 58.200 0.062 0.000 0.869 17 S CB 1.573 64.785 63.200 0.020 0.000 1.105 17 S HN 0.469 nan 8.310 nan 0.000 0.472 18 L N 1.702 122.938 121.223 0.021 0.000 2.334 18 L HA 0.549 4.889 4.340 0.000 0.000 0.276 18 L C 0.630 177.501 176.870 0.002 0.000 1.014 18 L CA -0.652 54.196 54.840 0.014 0.000 0.815 18 L CB 1.955 44.016 42.059 0.004 0.000 1.268 18 L HN 0.736 nan 8.230 nan 0.000 0.428 19 S N 3.382 119.095 115.700 0.022 0.000 2.563 19 S HA 0.116 4.586 4.470 0.000 0.000 0.284 19 S C -1.317 173.272 174.600 -0.018 0.000 1.331 19 S CA -0.838 57.381 58.200 0.032 0.000 1.047 19 S CB 0.726 63.990 63.200 0.107 0.000 0.859 19 S HN 0.509 nan 8.310 nan 0.000 0.514 20 P HA -0.033 nan 4.420 nan 0.000 0.223 20 P C 0.859 178.001 177.300 -0.264 0.000 1.151 20 P CA 1.069 64.023 63.100 -0.244 0.000 0.787 20 P CB -0.109 31.358 31.700 -0.388 0.000 0.788 21 F N 0.800 120.734 119.950 -0.026 0.000 2.748 21 F HA 0.021 4.548 4.527 0.000 0.000 0.299 21 F C 2.101 177.891 175.800 -0.017 0.000 1.154 21 F CA 0.820 58.808 58.000 -0.020 0.000 1.446 21 F CB -0.479 38.511 39.000 -0.016 0.000 1.112 21 F HN -0.079 nan 8.300 nan 0.000 0.584 22 E N 0.316 120.586 120.200 0.116 0.000 2.474 22 E HA 0.047 4.397 4.350 0.000 0.000 0.195 22 E C 0.360 176.973 176.600 0.022 0.000 1.039 22 E CA 0.157 56.597 56.400 0.067 0.000 0.881 22 E CB 0.099 29.829 29.700 0.051 0.000 0.970 22 E HN 0.536 nan 8.360 nan 0.000 0.486 23 Q N 0.047 119.842 119.800 -0.008 0.000 2.484 23 Q HA 0.523 4.863 4.340 0.000 0.000 0.285 23 Q C -0.505 175.462 176.000 -0.055 0.000 1.097 23 Q CA -0.992 54.789 55.803 -0.037 0.000 0.802 23 Q CB 1.604 30.308 28.738 -0.058 0.000 1.444 23 Q HN -0.179 nan 8.270 nan 0.000 0.429 24 R N 0.145 120.611 120.500 -0.057 0.000 2.490 24 R HA 0.367 4.707 4.340 0.000 0.000 0.280 24 R C 0.412 176.641 176.300 -0.119 0.000 1.077 24 R CA 0.439 56.508 56.100 -0.051 0.000 1.065 24 R CB 0.715 30.995 30.300 -0.033 0.000 1.003 24 R HN 0.853 nan 8.270 nan 0.000 0.470 25 A N 2.506 125.234 122.820 -0.154 0.000 2.072 25 A HA 0.060 4.380 4.320 0.000 0.000 0.216 25 A C 0.499 177.681 177.584 -0.670 0.000 1.156 25 A CA 0.600 52.389 52.037 -0.413 0.000 0.701 25 A CB 0.143 18.839 19.000 -0.507 0.000 0.816 25 A HN 0.617 nan 8.150 nan 0.000 0.458 26 F N 0.797 120.677 119.950 -0.117 0.000 2.831 26 F HA 0.254 4.781 4.527 0.000 0.000 0.355 26 F C -2.254 173.511 175.800 -0.059 0.000 1.341 26 F CA -2.561 55.371 58.000 -0.112 0.000 1.201 26 F CB 0.683 39.526 39.000 -0.261 0.000 1.058 26 F HN 0.037 nan 8.300 nan 0.000 0.514 27 P HA -0.057 nan 4.420 nan 0.000 0.262 27 P C -0.258 176.985 177.300 -0.094 0.000 1.199 27 P CA 0.790 63.785 63.100 -0.175 0.000 0.763 27 P CB -0.002 31.525 31.700 -0.287 0.000 0.790 28 H N -0.295 118.832 119.070 0.095 0.000 2.741 28 H HA -0.260 4.296 4.556 0.000 0.000 0.305 28 H C 0.721 176.086 175.328 0.061 0.000 1.169 28 H CA 0.116 56.213 56.048 0.082 0.000 1.144 28 H CB -2.198 27.593 29.762 0.048 0.000 1.397 28 H HN 0.440 nan 8.280 nan 0.000 0.409 29 Y N 0.266 120.560 120.300 -0.010 0.000 2.062 29 Y HA -0.349 4.201 4.550 0.000 0.000 0.276 29 Y C 1.760 177.481 175.900 -0.299 0.000 1.189 29 Y CA 2.500 60.463 58.100 -0.228 0.000 1.130 29 Y CB -0.354 37.805 38.460 -0.502 0.000 0.959 29 Y HN 0.296 nan 8.280 nan 0.000 0.499 30 F N -1.080 118.937 119.950 0.112 0.000 2.274 30 F HA -0.019 4.508 4.527 0.000 0.000 0.288 30 F C 2.865 178.665 175.800 -0.000 0.000 1.069 30 F CA 1.029 59.028 58.000 -0.001 0.000 1.343 30 F CB -1.434 37.606 39.000 0.067 0.000 1.089 30 F HN 0.055 nan 8.300 nan 0.000 0.517 31 S N 0.325 116.157 115.700 0.220 0.000 2.374 31 S HA -0.231 4.239 4.470 0.000 0.000 0.227 31 S C 1.801 176.427 174.600 0.043 0.000 1.037 31 S CA 1.629 59.890 58.200 0.101 0.000 1.024 31 S CB -0.459 62.768 63.200 0.045 0.000 0.861 31 S HN 0.428 nan 8.310 nan 0.000 0.456 32 K N 0.263 120.695 120.400 0.054 0.000 2.365 32 K HA 0.286 4.606 4.320 0.000 0.000 0.195 32 K C 2.369 178.962 176.600 -0.012 0.000 1.079 32 K CA 0.447 56.749 56.287 0.026 0.000 0.979 32 K CB -0.328 32.216 32.500 0.073 0.000 0.929 32 K HN 0.421 nan 8.250 nan 0.000 0.523 33 G N 2.297 111.058 108.800 -0.066 0.000 2.453 33 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 33 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 33 G C 1.393 176.227 174.900 -0.109 0.000 1.201 33 G CA 0.693 45.689 45.100 -0.173 0.000 0.784 33 G HN 0.009 nan 8.290 nan 0.000 0.545 34 I N 2.150 122.689 120.570 -0.052 0.000 2.118 34 I HA -0.117 4.053 4.170 0.000 0.000 0.241 34 I C 0.090 176.200 176.117 -0.011 0.000 1.070 34 I CA 1.241 62.536 61.300 -0.008 0.000 1.327 34 I CB -2.271 35.755 38.000 0.043 0.000 1.034 34 I HN 0.142 nan 8.210 nan 0.000 0.405 35 P HA -0.143 nan 4.420 nan 0.000 0.215 35 P C 1.546 178.839 177.300 -0.011 0.000 1.153 35 P CA 1.609 64.705 63.100 -0.006 0.000 0.853 35 P CB -0.052 31.645 31.700 -0.004 0.000 0.788 36 N N -0.877 117.812 118.700 -0.019 0.000 2.142 36 N HA -0.116 4.624 4.740 0.000 0.000 0.186 36 N C 1.515 177.013 175.510 -0.020 0.000 1.023 36 N CA 0.935 53.973 53.050 -0.019 0.000 0.852 36 N CB -0.884 37.588 38.487 -0.024 0.000 0.998 36 N HN -0.170 nan 8.380 nan 0.000 0.424 37 V N 0.933 120.829 119.914 -0.029 0.000 2.407 37 V HA -0.189 3.931 4.120 0.000 0.000 0.248 37 V C 2.243 178.329 176.094 -0.013 0.000 1.055 37 V CA 1.220 63.506 62.300 -0.024 0.000 1.049 37 V CB -0.514 31.291 31.823 -0.030 0.000 0.662 37 V HN 0.361 nan 8.190 nan 0.000 0.455 38 L N -0.453 120.764 121.223 -0.011 0.000 2.093 38 L HA -0.136 4.204 4.340 0.000 0.000 0.208 38 L C 2.716 179.583 176.870 -0.004 0.000 1.085 38 L CA 1.651 56.487 54.840 -0.006 0.000 0.755 38 L CB -0.610 41.447 42.059 -0.004 0.000 0.904 38 L HN 0.296 nan 8.230 nan 0.000 0.435 39 R N 0.743 121.240 120.500 -0.005 0.000 2.066 39 R HA -0.159 4.181 4.340 0.000 0.000 0.232 39 R C 2.464 178.763 176.300 -0.001 0.000 1.131 39 R CA 1.417 57.516 56.100 -0.002 0.000 0.955 39 R CB -0.066 30.233 30.300 -0.003 0.000 0.851 39 R HN 0.230 nan 8.270 nan 0.000 0.432 40 R N -0.451 120.047 120.500 -0.003 0.000 2.081 40 R HA -0.075 4.265 4.340 0.000 0.000 0.235 40 R C 2.332 178.632 176.300 0.000 0.000 1.131 40 R CA 2.093 58.193 56.100 -0.002 0.000 0.960 40 R CB -0.441 29.857 30.300 -0.005 0.000 0.856 40 R HN 0.285 nan 8.270 nan 0.000 0.436 41 T N 0.625 115.177 114.554 -0.002 0.000 2.708 41 T HA -0.122 4.228 4.350 0.000 0.000 0.266 41 T C 1.755 176.457 174.700 0.004 0.000 1.037 41 T CA 1.267 63.367 62.100 -0.001 0.000 1.146 41 T CB -0.135 68.730 68.868 -0.004 0.000 0.865 41 T HN 0.284 nan 8.240 nan 0.000 0.435 42 R N 1.040 121.542 120.500 0.003 0.000 2.120 42 R HA 0.054 4.394 4.340 0.000 0.000 0.234 42 R C 2.724 179.029 176.300 0.009 0.000 1.123 42 R CA 1.161 57.265 56.100 0.006 0.000 0.975 42 R CB -0.413 29.890 30.300 0.004 0.000 0.866 42 R HN 0.352 nan 8.270 nan 0.000 0.446 43 A N 0.685 123.510 122.820 0.008 0.000 2.067 43 A HA -0.152 4.168 4.320 0.000 0.000 0.219 43 A C 2.319 179.911 177.584 0.013 0.000 1.158 43 A CA 1.454 53.496 52.037 0.009 0.000 0.661 43 A CB -0.449 18.555 19.000 0.007 0.000 0.801 43 A HN 0.662 nan 8.150 nan 0.000 0.452 44 C N -3.352 115.957 119.300 0.015 0.000 2.964 44 C HA 0.431 4.892 4.460 0.000 0.000 0.358 44 C C 2.133 177.142 174.990 0.031 0.000 1.289 44 C CA 0.134 59.166 59.018 0.023 0.000 1.856 44 C CB -1.027 26.726 27.740 0.022 0.000 2.488 44 C HN 0.443 nan 8.230 nan 0.000 0.604 45 I N 1.894 122.480 120.570 0.027 0.000 2.300 45 I HA -0.198 3.972 4.170 0.000 0.000 0.252 45 I C 2.184 178.328 176.117 0.045 0.000 1.119 45 I CA 1.510 62.831 61.300 0.036 0.000 1.384 45 I CB -0.069 37.946 38.000 0.025 0.000 1.062 45 I HN 0.327 nan 8.210 nan 0.000 0.426 46 L N -0.075 121.169 121.223 0.036 0.000 2.291 46 L HA -0.132 4.208 4.340 0.000 0.000 0.214 46 L C 2.400 179.295 176.870 0.041 0.000 1.120 46 L CA 1.561 56.422 54.840 0.036 0.000 0.799 46 L CB -1.211 40.863 42.059 0.025 0.000 0.925 46 L HN 0.266 nan 8.230 nan 0.000 0.446 47 R N -1.403 119.123 120.500 0.043 0.000 2.128 47 R HA 0.035 4.375 4.340 0.000 0.000 0.211 47 R C 2.232 178.575 176.300 0.071 0.000 1.067 47 R CA 0.488 56.615 56.100 0.045 0.000 1.010 47 R CB -0.181 30.142 30.300 0.037 0.000 0.922 47 R HN 0.057 nan 8.270 nan 0.000 0.457 48 V N 0.413 120.384 119.914 0.096 0.000 2.500 48 V HA 0.024 4.144 4.120 0.000 0.000 0.243 48 V C 2.189 178.442 176.094 0.265 0.000 1.039 48 V CA 1.664 64.066 62.300 0.169 0.000 1.053 48 V CB -0.410 31.494 31.823 0.135 0.000 0.695 48 V HN 0.344 nan 8.190 nan 0.000 0.463 49 A N 0.760 123.690 122.820 0.184 0.000 1.873 49 A HA -0.069 4.251 4.320 0.000 0.000 0.215 49 A C 0.528 178.229 177.584 0.196 0.000 1.186 49 A CA 1.819 53.979 52.037 0.204 0.000 0.616 49 A CB -1.875 17.191 19.000 0.110 0.000 0.823 49 A HN 0.502 nan 8.150 nan 0.000 0.442 50 P HA -0.166 nan 4.420 nan 0.000 0.216 50 P C -1.415 175.928 177.300 0.071 0.000 1.157 50 P CA 2.205 65.357 63.100 0.086 0.000 0.880 50 P CB -0.873 30.858 31.700 0.052 0.000 0.791 51 P HA -0.138 nan 4.420 nan 0.000 0.216 51 P C 1.154 178.378 177.300 -0.127 0.000 1.153 51 P CA 1.277 64.303 63.100 -0.123 0.000 0.848 51 P CB -0.521 31.006 31.700 -0.289 0.000 0.787 52 F N -1.404 118.624 119.950 0.129 0.000 2.407 52 F HA -0.087 4.440 4.527 0.000 0.000 0.299 52 F C 2.208 178.169 175.800 0.268 0.000 1.097 52 F CA 0.802 58.922 58.000 0.201 0.000 1.422 52 F CB -1.178 37.897 39.000 0.124 0.000 1.067 52 F HN -0.262 nan 8.300 nan 0.000 0.539 53 V N -0.442 119.668 119.914 0.327 0.000 2.453 53 V HA -0.204 3.916 4.120 0.000 0.000 0.247 53 V C 2.507 178.761 176.094 0.266 0.000 1.048 53 V CA 1.523 63.992 62.300 0.282 0.000 1.049 53 V CB -1.048 30.882 31.823 0.179 0.000 0.672 53 V HN 0.322 nan 8.190 nan 0.000 0.457 54 A N -0.070 122.861 122.820 0.184 0.000 1.902 54 A HA -0.231 4.089 4.320 0.000 0.000 0.217 54 A C 2.102 179.775 177.584 0.148 0.000 1.181 54 A CA 1.974 54.085 52.037 0.122 0.000 0.623 54 A CB -0.700 18.340 19.000 0.067 0.000 0.818 54 A HN 0.542 nan 8.150 nan 0.000 0.443 55 F N -0.511 119.493 119.950 0.089 0.000 2.102 55 F HA -0.222 4.305 4.527 0.000 0.000 0.298 55 F C 2.108 178.023 175.800 0.191 0.000 1.105 55 F CA 1.858 59.927 58.000 0.114 0.000 1.239 55 F CB -0.769 38.293 39.000 0.104 0.000 0.991 55 F HN 0.378 nan 8.300 nan 0.000 0.474 56 Y N 0.770 121.027 120.300 -0.071 0.000 2.207 56 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 56 Y C 1.950 177.818 175.900 -0.054 0.000 1.156 56 Y CA 1.985 60.006 58.100 -0.131 0.000 1.182 56 Y CB -0.545 37.957 38.460 0.071 0.000 0.979 56 Y HN 0.178 nan 8.280 nan 0.000 0.521 57 L N -1.405 119.750 121.223 -0.114 0.000 2.044 57 L HA -0.182 4.158 4.340 0.000 0.000 0.205 57 L C 2.383 179.186 176.870 -0.112 0.000 1.075 57 L CA 1.087 55.847 54.840 -0.133 0.000 0.747 57 L CB -0.812 41.260 42.059 0.021 0.000 0.903 57 L HN 0.074 nan 8.230 nan 0.000 0.435 58 V N -0.703 119.166 119.914 -0.076 0.000 2.332 58 V HA -0.344 3.776 4.120 0.000 0.000 0.248 58 V C 2.242 178.323 176.094 -0.022 0.000 1.055 58 V CA 1.970 64.275 62.300 0.008 0.000 1.038 58 V CB -0.715 31.124 31.823 0.026 0.000 0.651 58 V HN 0.422 nan 8.190 nan 0.000 0.450 59 Y N 2.089 122.154 120.300 -0.391 0.000 2.114 59 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 59 Y C 2.897 178.628 175.900 -0.283 0.000 1.143 59 Y CA 2.537 60.385 58.100 -0.419 0.000 1.135 59 Y CB -0.663 37.330 38.460 -0.778 0.000 0.980 59 Y HN 0.423 nan 8.280 nan 0.000 0.499 60 T N -2.470 111.875 114.554 -0.349 0.000 2.777 60 T HA -0.273 4.077 4.350 0.000 0.000 0.266 60 T C 1.683 176.239 174.700 -0.240 0.000 1.040 60 T CA 1.279 63.167 62.100 -0.353 0.000 1.141 60 T CB -1.248 67.411 68.868 -0.348 0.000 0.868 60 T HN 0.679 nan 8.240 nan 0.000 0.444 61 W N 2.420 123.563 121.300 -0.262 0.000 2.354 61 W HA 0.121 4.781 4.660 0.000 0.000 0.315 61 W C 2.540 178.963 176.519 -0.160 0.000 1.206 61 W CA 1.498 58.742 57.345 -0.169 0.000 1.290 61 W CB -0.795 28.590 29.460 -0.124 0.000 1.152 61 W HN 0.297 nan 8.180 nan 0.000 0.489 62 G N -0.489 108.252 108.800 -0.098 0.000 2.440 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 62 G C 1.397 176.059 174.900 -0.396 0.000 1.154 62 G CA 1.762 46.681 45.100 -0.303 0.000 0.767 62 G HN 0.317 nan 8.290 nan 0.000 0.552 63 T N 0.759 115.054 114.554 -0.431 0.000 2.708 63 T HA -0.132 4.218 4.350 0.000 0.000 0.266 63 T C 2.457 177.007 174.700 -0.249 0.000 1.037 63 T CA 1.613 63.494 62.100 -0.365 0.000 1.146 63 T CB -0.253 68.265 68.868 -0.582 0.000 0.865 63 T HN 0.355 nan 8.240 nan 0.000 0.435 64 Q N 0.273 119.876 119.800 -0.329 0.000 2.124 64 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 64 Q C 2.431 178.220 176.000 -0.352 0.000 0.977 64 Q CA 1.391 57.022 55.803 -0.286 0.000 0.850 64 Q CB -0.139 28.442 28.738 -0.262 0.000 0.901 64 Q HN 0.415 nan 8.270 nan 0.000 0.429 65 E N 0.395 120.243 120.200 -0.587 0.000 2.110 65 E HA -0.198 4.152 4.350 0.000 0.000 0.193 65 E C 1.424 177.836 176.600 -0.314 0.000 0.988 65 E CA 0.987 57.014 56.400 -0.621 0.000 0.804 65 E CB -0.258 28.708 29.700 -1.222 0.000 0.745 65 E HN 0.348 nan 8.360 nan 0.000 0.458 66 F N 1.562 121.291 119.950 -0.367 0.000 2.146 66 F HA -0.072 4.455 4.527 0.000 0.000 0.298 66 F C 1.881 177.574 175.800 -0.178 0.000 1.096 66 F CA 1.673 59.534 58.000 -0.233 0.000 1.275 66 F CB -0.179 38.700 39.000 -0.201 0.000 1.008 66 F HN 0.018 nan 8.300 nan 0.000 0.480 67 E N 0.813 120.849 120.200 -0.274 0.000 2.051 67 E HA -0.229 4.121 4.350 0.000 0.000 0.192 67 E C 2.139 178.563 176.600 -0.293 0.000 0.991 67 E CA 1.498 57.709 56.400 -0.315 0.000 0.799 67 E CB -0.556 29.047 29.700 -0.161 0.000 0.748 67 E HN 0.491 nan 8.360 nan 0.000 0.449 68 K N 1.160 121.419 120.400 -0.234 0.000 2.032 68 K HA -0.124 4.196 4.320 0.000 0.000 0.209 68 K C 2.429 178.913 176.600 -0.195 0.000 1.048 68 K CA 1.709 57.884 56.287 -0.187 0.000 0.927 68 K CB -0.307 32.093 32.500 -0.165 0.000 0.712 68 K HN 0.117 nan 8.250 nan 0.000 0.441 69 S N 1.032 116.594 115.700 -0.230 0.000 2.469 69 S HA -0.107 4.363 4.470 0.000 0.000 0.238 69 S C 1.560 176.024 174.600 -0.226 0.000 0.998 69 S CA 1.043 59.124 58.200 -0.199 0.000 0.957 69 S CB -0.073 63.024 63.200 -0.171 0.000 0.764 69 S HN 0.232 nan 8.310 nan 0.000 0.514 70 K N 0.762 120.975 120.400 -0.311 0.000 2.379 70 K HA 0.153 4.473 4.320 0.000 0.000 0.194 70 K C 1.082 177.575 176.600 -0.179 0.000 1.031 70 K CA -0.007 56.113 56.287 -0.279 0.000 1.037 70 K CB 0.307 32.563 32.500 -0.406 0.000 0.824 70 K HN 0.610 nan 8.250 nan 0.000 0.516 71 R N 0.778 121.185 120.500 -0.155 0.000 2.730 71 R HA 0.306 4.646 4.340 0.000 0.000 0.228 71 R C -0.791 175.460 176.300 -0.082 0.000 1.312 71 R CA -1.078 54.957 56.100 -0.109 0.000 1.093 71 R CB -0.126 30.113 30.300 -0.101 0.000 1.583 71 R HN -0.297 nan 8.270 nan 0.000 0.535 72 K N 2.121 122.482 120.400 -0.065 0.000 2.354 72 K HA -0.188 4.132 4.320 0.000 0.000 0.239 72 K C -0.587 175.985 176.600 -0.046 0.000 1.175 72 K CA 0.807 57.064 56.287 -0.049 0.000 1.193 72 K CB -0.988 31.486 32.500 -0.043 0.000 0.732 72 K HN 0.723 nan 8.250 nan 0.000 0.525 73 N N 2.631 121.306 118.700 -0.041 0.000 2.818 73 N HA 0.154 4.894 4.740 0.000 0.000 0.301 73 N C -2.400 173.094 175.510 -0.027 0.000 1.821 73 N CA -1.343 51.686 53.050 -0.035 0.000 0.930 73 N CB 0.378 38.843 38.487 -0.038 0.000 1.263 73 N HN 0.343 nan 8.380 nan 0.000 0.487 74 P HA 0.410 nan 4.420 nan 0.000 0.268 74 P C -0.722 176.568 177.300 -0.016 0.000 1.204 74 P CA -0.074 63.015 63.100 -0.019 0.000 0.768 74 P CB 1.232 32.921 31.700 -0.018 0.000 0.842 75 A N 1.064 123.875 122.820 -0.014 0.000 2.583 75 A HA 0.757 5.078 4.320 0.000 0.000 0.292 75 A C -1.466 176.111 177.584 -0.010 0.000 1.045 75 A CA 0.013 52.043 52.037 -0.012 0.000 0.672 75 A CB 1.178 20.171 19.000 -0.012 0.000 1.283 75 A HN 0.886 nan 8.150 nan 0.000 0.419 76 A N 0.000 122.815 122.820 -0.008 0.000 2.254 76 A HA 0.000 4.320 4.320 0.000 0.000 0.244 76 A CA 0.000 nan 52.037 nan 0.000 0.836 76 A CB 0.000 19.000 19.000 0.000 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486