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 1oay_1_O DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTXAVTX XXXXNWVQEK PRHLFTGLIG DATA SEQUENCE GTNNRAXXXP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA XXXXXXXVFG DATA SEQUENCE GGTKLTVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 V N 2.250 122.162 119.914 -0.004 0.000 2.530 3 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 3 V C 0.393 176.486 176.094 -0.001 0.000 1.048 3 V CA -0.335 61.967 62.300 0.002 0.000 0.997 3 V CB 1.539 33.367 31.823 0.008 0.000 0.987 3 V HN 0.676 nan 8.190 nan 0.000 0.477 4 V N 4.698 124.613 119.914 0.001 0.000 2.288 4 V HA 0.220 4.340 4.120 -0.000 0.000 0.266 4 V C 0.559 176.659 176.094 0.009 0.000 1.048 4 V CA -0.192 62.104 62.300 -0.007 0.000 0.842 4 V CB 1.006 32.814 31.823 -0.024 0.000 1.064 4 V HN 0.986 nan 8.190 nan 0.000 0.472 5 T N 5.711 120.270 114.554 0.008 0.000 2.910 5 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 5 T C -0.004 174.706 174.700 0.017 0.000 1.015 5 T CA -0.101 62.010 62.100 0.018 0.000 1.094 5 T CB 1.106 69.985 68.868 0.018 0.000 0.968 5 T HN 0.762 nan 8.240 nan 0.000 0.521 6 Q N 0.971 120.788 119.800 0.028 0.000 3.019 6 Q HA 0.438 4.778 4.340 -0.000 0.000 0.337 6 Q C -0.547 175.477 176.000 0.039 0.000 0.900 6 Q CA -1.104 54.719 55.803 0.033 0.000 0.800 6 Q CB 1.274 30.032 28.738 0.032 0.000 1.437 6 Q HN 0.559 nan 8.270 nan 0.000 0.505 7 E N -0.096 120.131 120.200 0.044 0.000 2.849 7 E HA 0.367 4.717 4.350 -0.000 0.000 0.257 7 E C 0.048 176.670 176.600 0.036 0.000 1.306 7 E CA -0.114 56.309 56.400 0.039 0.000 1.058 7 E CB 0.844 30.568 29.700 0.040 0.000 1.249 7 E HN 0.389 nan 8.360 nan 0.000 0.638 8 S N -1.731 113.987 115.700 0.030 0.000 4.471 8 S HA 0.487 4.957 4.470 -0.000 0.000 0.191 8 S C -1.092 173.521 174.600 0.021 0.000 1.128 8 S CA 0.384 58.600 58.200 0.026 0.000 1.153 8 S CB 0.645 63.859 63.200 0.024 0.000 1.583 8 S HN 0.555 nan 8.310 nan 0.000 0.590 9 A N 1.641 124.472 122.820 0.020 0.000 3.208 9 A HA 0.471 4.791 4.320 -0.000 0.000 0.252 9 A C -0.542 177.052 177.584 0.016 0.000 1.225 9 A CA -0.514 51.533 52.037 0.017 0.000 0.980 9 A CB -0.473 18.535 19.000 0.014 0.000 1.414 9 A HN 0.395 nan 8.150 nan 0.000 0.721 10 L N 0.328 121.561 121.223 0.018 0.000 2.425 10 L HA 0.529 4.869 4.340 -0.000 0.000 0.225 10 L C 0.561 177.439 176.870 0.013 0.000 1.222 10 L CA 0.277 55.127 54.840 0.015 0.000 0.832 10 L CB 0.661 42.730 42.059 0.017 0.000 1.238 10 L HN 0.534 nan 8.230 nan 0.000 0.533 11 T N -0.870 113.690 114.554 0.009 0.000 3.105 11 T HA 0.425 4.775 4.350 -0.000 0.000 0.321 11 T C -0.745 173.956 174.700 0.002 0.000 1.135 11 T CA -0.531 61.573 62.100 0.007 0.000 1.053 11 T CB 1.930 70.801 68.868 0.005 0.000 1.133 11 T HN 0.625 nan 8.240 nan 0.000 0.463 12 T N 0.769 115.324 114.554 0.002 0.000 2.821 12 T HA 0.700 5.050 4.350 -0.000 0.000 0.306 12 T C -0.922 173.775 174.700 -0.005 0.000 1.313 12 T CA -0.347 61.750 62.100 -0.005 0.000 1.012 12 T CB 2.006 70.867 68.868 -0.012 0.000 1.298 12 T HN 0.514 nan 8.240 nan 0.000 0.502 13 S N 1.469 117.163 115.700 -0.011 0.000 2.722 13 S HA 0.747 5.217 4.470 -0.000 0.000 0.292 13 S C -2.579 172.012 174.600 -0.016 0.000 1.135 13 S CA -1.393 56.801 58.200 -0.010 0.000 1.003 13 S CB 1.144 64.337 63.200 -0.011 0.000 1.067 13 S HN 0.549 nan 8.310 nan 0.000 0.546 14 P HA 0.289 nan 4.420 nan 0.000 0.271 14 P C 0.624 177.908 177.300 -0.025 0.000 1.226 14 P CA 0.617 63.706 63.100 -0.019 0.000 0.765 14 P CB 0.398 32.090 31.700 -0.013 0.000 0.835 15 G N 1.840 110.618 108.800 -0.035 0.000 2.284 15 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.230 15 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.230 15 G C 0.247 175.121 174.900 -0.042 0.000 1.021 15 G CA -0.329 44.748 45.100 -0.038 0.000 0.619 15 G HN 0.507 nan 8.290 nan 0.000 0.510 16 E N 1.055 121.232 120.200 -0.039 0.000 2.371 16 E HA 0.487 4.836 4.350 -0.000 0.000 0.257 16 E C -0.054 176.514 176.600 -0.053 0.000 1.134 16 E CA 0.259 56.635 56.400 -0.039 0.000 0.919 16 E CB 0.567 30.249 29.700 -0.030 0.000 1.025 16 E HN 0.202 nan 8.360 nan 0.000 0.438 17 T N 0.744 115.266 114.554 -0.052 0.000 2.795 17 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 17 T C -0.506 174.159 174.700 -0.058 0.000 0.980 17 T CA -0.483 61.578 62.100 -0.065 0.000 1.012 17 T CB 1.152 69.983 68.868 -0.062 0.000 0.936 17 T HN 0.166 nan 8.240 nan 0.000 0.457 18 V N 3.706 123.578 119.914 -0.071 0.000 2.604 18 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 18 V C -0.595 175.456 176.094 -0.071 0.000 1.043 18 V CA -0.308 61.958 62.300 -0.058 0.000 0.888 18 V CB 2.308 34.102 31.823 -0.048 0.000 0.995 18 V HN 0.969 nan 8.190 nan 0.000 0.429 19 T N 7.603 122.127 114.554 -0.049 0.000 2.807 19 T HA 0.678 5.027 4.350 -0.000 0.000 0.279 19 T C -0.761 173.930 174.700 -0.014 0.000 0.993 19 T CA -0.251 61.819 62.100 -0.050 0.000 0.970 19 T CB 1.278 70.124 68.868 -0.037 0.000 0.950 19 T HN 0.404 nan 8.240 nan 0.000 0.441 20 L N 2.825 124.044 121.223 -0.006 0.000 2.332 20 L HA 0.791 5.130 4.340 -0.000 0.000 0.269 20 L C 0.957 177.936 176.870 0.182 0.000 1.016 20 L CA -0.450 54.448 54.840 0.097 0.000 0.809 20 L CB 1.600 43.759 42.059 0.165 0.000 1.280 20 L HN 0.851 nan 8.230 nan 0.000 0.447 21 T N -3.174 111.517 114.554 0.228 0.000 2.864 21 T HA 0.656 5.006 4.350 -0.000 0.000 0.289 21 T C -1.030 173.789 174.700 0.198 0.000 1.082 21 T CA -0.785 61.449 62.100 0.223 0.000 1.009 21 T CB 1.595 70.532 68.868 0.115 0.000 1.234 21 T HN 0.617 nan 8.240 nan 0.000 0.526 22 c N 1.746 120.421 118.600 0.124 0.000 3.140 22 c HA 0.676 5.246 4.570 -0.000 0.000 0.374 22 c C -0.691 173.400 174.090 0.001 0.000 1.055 22 c CA -0.566 55.755 56.329 -0.013 0.000 1.315 22 c CB -0.205 42.177 42.510 -0.212 0.000 1.732 22 c HN 1.085 nan 8.230 nan 0.000 0.532 23 R N 2.971 123.476 120.500 0.009 0.000 2.312 23 R HA 0.599 4.939 4.340 -0.000 0.000 0.311 23 R C 0.016 176.317 176.300 0.002 0.000 1.004 23 R CA 0.266 56.373 56.100 0.012 0.000 0.902 23 R CB 1.273 31.584 30.300 0.017 0.000 1.073 23 R HN 0.677 nan 8.270 nan 0.000 0.457 24 S N 2.067 117.767 115.700 -0.000 0.000 2.505 24 S HA 0.084 4.554 4.470 -0.000 0.000 0.276 24 S C 1.030 175.629 174.600 -0.001 0.000 1.274 24 S CA 0.059 58.256 58.200 -0.007 0.000 1.053 24 S CB 0.438 63.633 63.200 -0.008 0.000 0.919 24 S HN 0.773 nan 8.310 nan 0.000 0.490 25 S N 3.575 119.273 115.700 -0.003 0.000 2.436 25 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 25 S C 1.152 175.752 174.600 -0.001 0.000 1.014 25 S CA 0.724 58.924 58.200 -0.000 0.000 0.950 25 S CB -0.962 62.237 63.200 -0.000 0.000 0.784 25 S HN 0.876 nan 8.310 nan 0.000 0.504 29 V N 2.375 122.300 119.914 0.017 0.000 2.546 29 V HA 0.699 4.818 4.120 -0.000 0.000 0.284 29 V C 0.822 176.932 176.094 0.027 0.000 1.050 29 V CA 0.694 63.007 62.300 0.021 0.000 0.981 29 V CB 1.104 32.948 31.823 0.035 0.000 0.990 29 V HN 1.337 nan 8.190 nan 0.000 0.474 37 W N 2.859 124.223 121.300 0.106 0.000 2.316 37 W HA 0.419 5.079 4.660 -0.000 0.000 0.339 37 W C 0.645 177.277 176.519 0.188 0.000 1.002 37 W CA -0.372 57.061 57.345 0.148 0.000 1.465 37 W CB 0.356 29.873 29.460 0.095 0.000 1.300 37 W HN 0.061 nan 8.180 nan 0.000 0.378 38 V N 2.475 122.633 119.914 0.406 0.000 3.336 38 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 38 V C 0.183 176.494 176.094 0.362 0.000 1.073 38 V CA -0.758 61.776 62.300 0.390 0.000 1.074 38 V CB 1.454 33.568 31.823 0.485 0.000 1.161 38 V HN 0.435 nan 8.190 nan 0.000 0.460 39 Q N 1.279 121.200 119.800 0.203 0.000 2.878 39 Q HA 0.225 4.565 4.340 -0.000 0.000 0.232 39 Q C -0.717 175.157 176.000 -0.210 0.000 0.893 39 Q CA -0.258 55.484 55.803 -0.100 0.000 0.742 39 Q CB 1.128 29.714 28.738 -0.253 0.000 1.354 39 Q HN 0.866 nan 8.270 nan 0.000 0.466 40 E N 4.456 124.478 120.200 -0.298 0.000 2.003 40 E HA 0.102 4.452 4.350 -0.000 0.000 0.279 40 E C -0.515 175.830 176.600 -0.424 0.000 1.132 40 E CA -0.142 55.892 56.400 -0.609 0.000 0.888 40 E CB 0.569 29.867 29.700 -0.670 0.000 1.056 40 E HN 0.328 nan 8.360 nan 0.000 0.399 41 K N 3.972 124.164 120.400 -0.346 0.000 2.180 41 K HA 0.235 4.554 4.320 -0.000 0.000 0.251 41 K C -2.229 174.242 176.600 -0.215 0.000 1.014 41 K CA -1.595 54.546 56.287 -0.243 0.000 0.913 41 K CB 0.160 32.559 32.500 -0.168 0.000 1.008 41 K HN 0.410 nan 8.250 nan 0.000 0.490 42 P HA 0.003 nan 4.420 nan 0.000 0.270 42 P C -0.375 176.828 177.300 -0.162 0.000 1.221 42 P CA 0.339 63.344 63.100 -0.159 0.000 0.788 42 P CB 0.336 31.964 31.700 -0.119 0.000 0.904 43 R N 0.365 120.730 120.500 -0.224 0.000 3.776 43 R HA -0.222 4.118 4.340 -0.000 0.000 0.312 43 R C -0.353 175.864 176.300 -0.137 0.000 1.181 43 R CA 0.871 56.841 56.100 -0.217 0.000 0.836 43 R CB -2.786 27.456 30.300 -0.097 0.000 1.324 43 R HN 0.791 nan 8.270 nan 0.000 0.501 44 H N -2.876 116.175 119.070 -0.031 0.000 2.820 44 H HA -0.216 4.340 4.556 -0.000 0.000 0.295 44 H C -0.642 174.715 175.328 0.047 0.000 1.187 44 H CA 0.557 56.615 56.048 0.017 0.000 1.144 44 H CB -0.568 29.255 29.762 0.101 0.000 1.354 44 H HN -0.018 nan 8.280 nan 0.000 0.395 45 L N 0.620 121.846 121.223 0.004 0.000 2.326 45 L HA 0.407 4.746 4.340 -0.000 0.000 0.278 45 L C 0.329 177.127 176.870 -0.121 0.000 1.092 45 L CA 0.378 55.229 54.840 0.019 0.000 0.810 45 L CB 0.219 42.262 42.059 -0.027 0.000 1.153 45 L HN 0.116 nan 8.230 nan 0.000 0.439 46 F N 0.786 120.749 119.950 0.021 0.000 2.561 46 F HA 0.702 5.229 4.527 -0.000 0.000 0.321 46 F C 0.162 175.969 175.800 0.011 0.000 1.065 46 F CA -0.430 57.584 58.000 0.022 0.000 0.934 46 F CB 2.452 41.461 39.000 0.015 0.000 1.215 46 F HN 0.248 nan 8.300 nan 0.000 0.471 47 T N 1.225 115.899 114.554 0.199 0.000 3.705 47 T HA 0.406 4.755 4.350 -0.000 0.000 0.342 47 T C -0.267 174.500 174.700 0.112 0.000 1.043 47 T CA -0.886 61.279 62.100 0.109 0.000 1.071 47 T CB 1.159 70.041 68.868 0.023 0.000 1.124 47 T HN 0.905 nan 8.240 nan 0.000 0.467 48 G N 1.583 110.454 108.800 0.118 0.000 2.569 48 G HA2 0.565 4.525 3.960 -0.000 0.000 0.249 48 G HA3 0.565 4.525 3.960 -0.000 0.000 0.249 48 G C 0.391 175.331 174.900 0.067 0.000 1.216 48 G CA -0.265 44.909 45.100 0.123 0.000 0.845 48 G HN 0.682 nan 8.290 nan 0.000 0.568 49 L N 0.415 121.688 121.223 0.083 0.000 2.769 49 L HA 0.437 4.777 4.340 -0.000 0.000 0.175 49 L C 0.542 177.447 176.870 0.058 0.000 1.099 49 L CA -0.011 54.833 54.840 0.007 0.000 0.876 49 L CB 0.094 42.092 42.059 -0.102 0.000 1.498 49 L HN 0.323 nan 8.230 nan 0.000 0.499 50 I N -0.419 120.232 120.570 0.136 0.000 2.693 50 I HA 0.646 4.816 4.170 -0.000 0.000 0.303 50 I C -0.512 175.731 176.117 0.210 0.000 1.025 50 I CA -0.720 60.667 61.300 0.144 0.000 1.086 50 I CB 2.191 40.239 38.000 0.080 0.000 1.268 50 I HN 0.070 nan 8.210 nan 0.000 0.440 51 G N 1.444 110.339 108.800 0.159 0.000 2.734 51 G HA2 0.505 4.465 3.960 -0.000 0.000 0.293 51 G HA3 0.505 4.465 3.960 -0.000 0.000 0.293 51 G C -0.130 174.835 174.900 0.109 0.000 1.422 51 G CA -0.084 45.100 45.100 0.141 0.000 1.177 51 G HN 1.055 nan 8.290 nan 0.000 0.565 52 G N 1.485 110.351 108.800 0.110 0.000 2.303 52 G HA2 0.133 4.093 3.960 -0.000 0.000 0.260 52 G HA3 0.133 4.093 3.960 -0.000 0.000 0.260 52 G C 0.893 175.851 174.900 0.096 0.000 1.106 52 G CA 0.870 46.020 45.100 0.082 0.000 0.900 52 G HN 2.146 nan 8.290 nan 0.000 0.495 53 T N -1.537 113.108 114.554 0.152 0.000 13.633 53 T HA -0.352 3.997 4.350 -0.000 0.000 0.418 53 T C 1.393 176.145 174.700 0.086 0.000 1.445 53 T CA 2.102 64.291 62.100 0.149 0.000 2.355 53 T CB -1.347 67.575 68.868 0.090 0.000 2.781 53 T HN 1.855 nan 8.240 nan 0.000 0.495 54 N N 1.889 120.616 118.700 0.044 0.000 2.232 54 N HA 0.151 4.891 4.740 -0.000 0.000 0.240 54 N C -0.989 174.527 175.510 0.009 0.000 1.307 54 N CA -0.237 52.811 53.050 -0.002 0.000 0.859 54 N CB 0.094 38.576 38.487 -0.010 0.000 1.260 54 N HN 0.583 nan 8.380 nan 0.000 0.501 55 N N 1.219 119.938 118.700 0.032 0.000 2.420 55 N HA 0.224 4.963 4.740 -0.000 0.000 0.249 55 N C -0.402 175.131 175.510 0.038 0.000 1.033 55 N CA -0.476 52.593 53.050 0.033 0.000 0.944 55 N CB 1.175 39.685 38.487 0.038 0.000 1.113 55 N HN 0.054 nan 8.380 nan 0.000 0.502 56 R N 1.272 121.791 120.500 0.032 0.000 2.583 56 R HA 0.643 4.983 4.340 -0.000 0.000 0.268 56 R C 0.013 176.337 176.300 0.040 0.000 1.101 56 R CA -0.735 55.388 56.100 0.039 0.000 1.180 56 R CB 0.624 30.950 30.300 0.044 0.000 1.128 56 R HN 0.447 nan 8.270 nan 0.000 0.568 62 A N 0.580 123.438 122.820 0.064 0.000 2.015 62 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 62 A C 1.854 179.428 177.584 -0.017 0.000 1.163 62 A CA 1.908 53.960 52.037 0.025 0.000 0.646 62 A CB -0.528 18.474 19.000 0.003 0.000 0.806 62 A HN 0.658 nan 8.150 nan 0.000 0.448 63 R N -1.364 119.087 120.500 -0.081 0.000 2.105 63 R HA -0.063 4.276 4.340 -0.000 0.000 0.239 63 R C -0.112 176.033 176.300 -0.257 0.000 1.135 63 R CA 1.009 56.982 56.100 -0.210 0.000 0.967 63 R CB -0.748 29.350 30.300 -0.338 0.000 0.861 63 R HN 0.362 nan 8.270 nan 0.000 0.442 64 F N 3.460 123.377 119.950 -0.055 0.000 2.600 64 F HA 0.091 4.618 4.527 -0.000 0.000 0.345 64 F C 0.372 176.101 175.800 -0.119 0.000 1.271 64 F CA -0.297 57.648 58.000 -0.090 0.000 1.138 64 F CB 0.403 39.379 39.000 -0.039 0.000 1.449 64 F HN 0.142 nan 8.300 nan 0.000 0.645 65 S N 1.504 117.186 115.700 -0.030 0.000 2.537 65 S HA 0.905 5.374 4.470 -0.000 0.000 0.301 65 S C -0.107 174.386 174.600 -0.180 0.000 1.092 65 S CA -0.777 57.375 58.200 -0.080 0.000 1.048 65 S CB 1.975 65.127 63.200 -0.080 0.000 1.053 65 S HN 0.544 nan 8.310 nan 0.000 0.501 66 G N 0.318 109.014 108.800 -0.173 0.000 2.453 66 G HA2 0.734 4.693 3.960 -0.000 0.000 0.323 66 G HA3 0.734 4.693 3.960 -0.000 0.000 0.323 66 G C -0.546 174.278 174.900 -0.126 0.000 1.198 66 G CA -0.389 44.566 45.100 -0.241 0.000 0.959 66 G HN 1.538 nan 8.290 nan 0.000 0.482 67 S N -0.512 115.126 115.700 -0.102 0.000 2.755 67 S HA 0.702 5.172 4.470 -0.000 0.000 0.286 67 S C -1.530 173.078 174.600 0.013 0.000 1.207 67 S CA -0.875 57.304 58.200 -0.035 0.000 0.892 67 S CB 0.867 64.041 63.200 -0.044 0.000 1.240 67 S HN 0.632 nan 8.310 nan 0.000 0.525 68 L N 0.823 122.058 121.223 0.020 0.000 2.386 68 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 68 L C -1.238 175.649 176.870 0.028 0.000 0.993 68 L CA -0.727 54.137 54.840 0.041 0.000 0.819 68 L CB 1.787 43.870 42.059 0.041 0.000 1.294 68 L HN 0.645 nan 8.230 nan 0.000 0.414 69 I N 2.855 123.448 120.570 0.038 0.000 2.595 69 I HA 0.382 4.552 4.170 -0.000 0.000 0.275 69 I C 0.903 177.038 176.117 0.030 0.000 1.092 69 I CA -0.138 61.178 61.300 0.028 0.000 1.145 69 I CB 1.090 39.106 38.000 0.027 0.000 1.276 69 I HN 0.938 nan 8.210 nan 0.000 0.497 70 G N 5.796 114.610 108.800 0.023 0.000 4.766 70 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.314 70 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.314 70 G C 0.394 175.309 174.900 0.024 0.000 1.427 70 G CA 0.802 45.915 45.100 0.021 0.000 1.024 70 G HN 0.783 nan 8.290 nan 0.000 0.754 71 N N 0.389 119.106 118.700 0.028 0.000 2.475 71 N HA 0.374 5.114 4.740 -0.000 0.000 0.272 71 N C -0.485 175.048 175.510 0.038 0.000 1.482 71 N CA 0.027 53.094 53.050 0.029 0.000 0.863 71 N CB 0.574 39.073 38.487 0.021 0.000 1.400 71 N HN 0.705 nan 8.380 nan 0.000 0.489 72 K N 0.478 120.910 120.400 0.053 0.000 2.652 72 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 72 K C -0.970 175.702 176.600 0.120 0.000 0.986 72 K CA -0.590 55.742 56.287 0.074 0.000 0.867 72 K CB 2.435 34.976 32.500 0.069 0.000 1.201 72 K HN 0.259 nan 8.250 nan 0.000 0.450 73 A N 2.170 125.087 122.820 0.161 0.000 2.498 73 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 73 A C -0.172 177.695 177.584 0.472 0.000 1.068 73 A CA 0.232 52.442 52.037 0.289 0.000 0.766 73 A CB 0.302 19.505 19.000 0.338 0.000 1.003 73 A HN 0.749 nan 8.150 nan 0.000 0.497 74 A N 1.025 124.044 122.820 0.333 0.000 2.485 74 A HA 0.765 5.084 4.320 -0.000 0.000 0.292 74 A C -1.058 176.182 177.584 -0.573 0.000 1.147 74 A CA -0.488 51.600 52.037 0.085 0.000 0.750 74 A CB 1.400 20.408 19.000 0.013 0.000 1.331 74 A HN 1.801 nan 8.150 nan 0.000 0.419 75 L N 0.888 121.692 121.223 -0.700 0.000 2.514 75 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 75 L C -0.546 176.094 176.870 -0.383 0.000 1.101 75 L CA 0.303 54.640 54.840 -0.838 0.000 0.911 75 L CB 1.302 42.550 42.059 -1.352 0.000 1.162 75 L HN 0.593 nan 8.230 nan 0.000 0.477 76 T N 5.322 119.715 114.554 -0.269 0.000 2.779 76 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 76 T C 0.399 174.980 174.700 -0.198 0.000 0.938 76 T CA 0.457 62.447 62.100 -0.185 0.000 1.119 76 T CB 0.132 68.918 68.868 -0.137 0.000 0.891 76 T HN 0.372 nan 8.240 nan 0.000 0.526 77 I N 4.027 124.470 120.570 -0.211 0.000 2.377 77 I HA 0.154 4.324 4.170 -0.000 0.000 0.282 77 I C 0.556 176.533 176.117 -0.235 0.000 1.091 77 I CA -0.520 60.600 61.300 -0.299 0.000 1.207 77 I CB 0.370 38.161 38.000 -0.348 0.000 1.429 77 I HN 0.511 nan 8.210 nan 0.000 0.491 78 T N 4.221 118.652 114.554 -0.205 0.000 2.738 78 T HA 0.353 4.703 4.350 -0.000 0.000 0.293 78 T C 0.889 175.499 174.700 -0.151 0.000 0.913 78 T CA -0.125 61.887 62.100 -0.146 0.000 1.103 78 T CB 0.647 69.447 68.868 -0.113 0.000 0.880 78 T HN 0.955 nan 8.240 nan 0.000 0.526 79 G N 2.682 111.409 108.800 -0.123 0.000 2.546 79 G HA2 0.070 4.030 3.960 -0.000 0.000 0.285 79 G HA3 0.070 4.030 3.960 -0.000 0.000 0.285 79 G C 0.121 174.940 174.900 -0.134 0.000 1.105 79 G CA -0.549 44.487 45.100 -0.107 0.000 1.189 79 G HN 1.175 nan 8.290 nan 0.000 0.534 80 A N 1.385 124.129 122.820 -0.126 0.000 2.450 80 A HA 0.623 4.943 4.320 -0.000 0.000 0.255 80 A C 0.775 178.317 177.584 -0.069 0.000 1.096 80 A CA 0.119 52.081 52.037 -0.126 0.000 0.778 80 A CB 0.465 19.413 19.000 -0.088 0.000 1.031 80 A HN 0.603 nan 8.150 nan 0.000 0.494 81 Q N 1.045 120.812 119.800 -0.054 0.000 2.171 81 Q HA 0.282 4.622 4.340 -0.000 0.000 0.217 81 Q C 1.122 177.131 176.000 0.015 0.000 0.995 81 Q CA -0.162 55.632 55.803 -0.014 0.000 0.979 81 Q CB 0.244 28.981 28.738 -0.002 0.000 1.152 81 Q HN 0.769 nan 8.270 nan 0.000 0.525 82 T N 0.842 115.406 114.554 0.016 0.000 2.857 82 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 82 T C 1.412 176.131 174.700 0.032 0.000 1.048 82 T CA 1.517 63.629 62.100 0.020 0.000 1.139 82 T CB 0.058 68.932 68.868 0.010 0.000 0.874 82 T HN 0.619 nan 8.240 nan 0.000 0.455 83 E N 1.484 121.708 120.200 0.041 0.000 2.274 83 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 83 E C 1.012 177.664 176.600 0.086 0.000 0.996 83 E CA 1.089 57.518 56.400 0.049 0.000 0.840 83 E CB -0.339 29.392 29.700 0.051 0.000 0.772 83 E HN 0.326 nan 8.360 nan 0.000 0.491 84 D N 1.987 122.471 120.400 0.140 0.000 2.178 84 D HA -0.155 4.484 4.640 -0.000 0.000 0.201 84 D C 0.614 177.041 176.300 0.212 0.000 0.980 84 D CA 0.961 55.130 54.000 0.282 0.000 0.842 84 D CB -0.341 40.629 40.800 0.282 0.000 0.948 84 D HN 0.469 nan 8.370 nan 0.000 0.472 85 E N 0.430 120.697 120.200 0.112 0.000 2.694 85 E HA 0.148 4.497 4.350 -0.000 0.000 0.250 85 E C -0.840 175.718 176.600 -0.070 0.000 0.963 85 E CA 0.021 56.453 56.400 0.052 0.000 0.949 85 E CB 0.152 29.866 29.700 0.023 0.000 0.911 85 E HN 0.122 nan 8.360 nan 0.000 0.500 86 A N 4.600 127.330 122.820 -0.150 0.000 2.592 86 A HA 0.213 4.533 4.320 -0.000 0.000 0.300 86 A C -0.757 176.607 177.584 -0.366 0.000 0.994 86 A CA -0.835 51.011 52.037 -0.318 0.000 0.707 86 A CB 0.314 19.029 19.000 -0.475 0.000 1.273 86 A HN 0.630 nan 8.150 nan 0.000 0.413 87 I N 3.375 123.758 120.570 -0.311 0.000 2.573 87 I HA 0.066 4.236 4.170 -0.000 0.000 0.295 87 I C -0.242 175.581 176.117 -0.491 0.000 1.141 87 I CA 0.435 61.519 61.300 -0.359 0.000 1.364 87 I CB -0.703 37.077 38.000 -0.368 0.000 1.447 87 I HN 0.531 nan 8.210 nan 0.000 0.571 88 Y N 5.959 126.084 120.300 -0.291 0.000 2.330 88 Y HA 0.387 4.936 4.550 -0.000 0.000 0.341 88 Y C 0.103 175.758 175.900 -0.407 0.000 1.278 88 Y CA 0.117 58.120 58.100 -0.161 0.000 1.453 88 Y CB 0.461 38.957 38.460 0.061 0.000 1.342 88 Y HN 0.255 nan 8.280 nan 0.000 0.590 89 F N -0.092 120.028 119.950 0.282 0.000 2.603 89 F HA 0.636 5.163 4.527 -0.000 0.000 0.317 89 F C -0.449 175.396 175.800 0.074 0.000 1.066 89 F CA -1.247 56.866 58.000 0.188 0.000 0.941 89 F CB 1.652 40.791 39.000 0.231 0.000 1.291 89 F HN 0.631 nan 8.300 nan 0.000 0.472 90 c N 0.817 119.479 118.600 0.104 0.000 2.802 90 c HA 1.032 5.602 4.570 -0.000 0.000 0.307 90 c C -0.628 173.320 174.090 -0.236 0.000 1.222 90 c CA -0.529 55.579 56.329 -0.368 0.000 1.580 90 c CB 0.736 42.648 42.510 -0.997 0.000 2.119 90 c HN 1.215 nan 8.230 nan 0.000 0.479 100 F N 1.405 121.320 119.950 -0.059 0.000 2.518 100 F HA 0.846 5.373 4.527 -0.000 0.000 0.338 100 F C 1.384 177.176 175.800 -0.012 0.000 1.065 100 F CA 0.268 58.230 58.000 -0.064 0.000 1.012 100 F CB 1.430 40.355 39.000 -0.124 0.000 1.297 100 F HN 0.689 nan 8.300 nan 0.000 0.489 101 G N -0.365 108.655 108.800 0.367 0.000 2.651 101 G HA2 0.382 4.342 3.960 -0.000 0.000 0.260 101 G HA3 0.382 4.342 3.960 -0.000 0.000 0.260 101 G C 0.674 175.809 174.900 0.392 0.000 1.216 101 G CA -0.054 45.273 45.100 0.380 0.000 0.913 101 G HN 0.863 nan 8.290 nan 0.000 0.535 102 G N -1.706 107.306 108.800 0.353 0.000 2.724 102 G HA2 0.521 4.481 3.960 -0.000 0.000 0.205 102 G HA3 0.521 4.481 3.960 -0.000 0.000 0.205 102 G C 0.891 176.002 174.900 0.352 0.000 1.112 102 G CA 0.835 46.102 45.100 0.277 0.000 0.793 102 G HN 2.038 nan 8.290 nan 0.000 0.526 103 G N -1.860 107.105 108.800 0.276 0.000 2.690 103 G HA2 0.231 4.191 3.960 -0.000 0.000 0.686 103 G HA3 0.231 4.191 3.960 -0.000 0.000 0.686 103 G C -0.050 174.872 174.900 0.037 0.000 1.277 103 G CA 0.187 45.330 45.100 0.071 0.000 0.799 103 G HN 0.805 nan 8.290 nan 0.000 0.613 104 T N -0.238 114.311 114.554 -0.009 0.000 3.828 104 T HA 0.355 4.705 4.350 -0.000 0.000 0.248 104 T C 0.038 174.739 174.700 0.002 0.000 0.799 104 T CA 1.253 63.358 62.100 0.007 0.000 1.125 104 T CB -0.283 68.591 68.868 0.010 0.000 0.942 104 T HN 1.871 nan 8.240 nan 0.000 0.382 105 K N 1.416 121.807 120.400 -0.015 0.000 1.698 105 K HA -0.036 4.284 4.320 -0.000 0.000 1.048 105 K C -1.789 174.831 176.600 0.033 0.000 0.730 105 K CA -0.146 56.136 56.287 -0.008 0.000 0.863 105 K CB -0.842 31.648 32.500 -0.016 0.000 3.467 105 K HN 0.267 nan 8.250 nan 0.000 0.113 106 L N 3.491 124.762 121.223 0.080 0.000 2.367 106 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 106 L C -0.475 176.432 176.870 0.062 0.000 1.129 106 L CA 1.006 55.902 54.840 0.094 0.000 0.839 106 L CB 1.497 43.666 42.059 0.183 0.000 1.133 106 L HN 0.487 nan 8.230 nan 0.000 0.453 107 T N 4.778 119.357 114.554 0.041 0.000 2.864 107 T HA 0.417 4.767 4.350 -0.000 0.000 0.299 107 T C -0.728 173.986 174.700 0.023 0.000 1.011 107 T CA -0.382 61.733 62.100 0.025 0.000 0.975 107 T CB 1.007 69.884 68.868 0.014 0.000 0.962 107 T HN 0.308 nan 8.240 nan 0.000 0.448 108 V N 5.696 125.625 119.914 0.024 0.000 2.406 108 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 108 V C 0.599 176.698 176.094 0.008 0.000 1.043 108 V CA -0.699 61.611 62.300 0.017 0.000 0.915 108 V CB 0.657 32.492 31.823 0.022 0.000 0.988 108 V HN 0.736 nan 8.190 nan 0.000 0.466 109 L N 0.000 121.225 121.223 0.004 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.840 54.840 0.001 0.000 0.813 109 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502