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 1gtf_1_G DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEGK 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.568 175.510 0.097 0.000 0.000 6 N CA 0.000 53.093 53.050 0.071 0.000 0.000 6 N CB 0.000 38.527 38.487 0.066 0.000 0.000 7 S N 0.620 116.391 115.700 0.118 0.000 2.585 7 S HA 0.170 4.641 4.470 0.000 0.000 0.273 7 S C -0.248 174.475 174.600 0.205 0.000 1.339 7 S CA -0.433 57.860 58.200 0.156 0.000 1.028 7 S CB 0.307 63.620 63.200 0.188 0.000 0.906 7 S HN 0.280 nan 8.310 nan 0.000 0.528 8 D N 0.897 121.423 120.400 0.211 0.000 2.390 8 D HA 0.248 4.888 4.640 0.000 0.000 0.236 8 D C -0.291 176.142 176.300 0.221 0.000 1.189 8 D CA 0.791 54.893 54.000 0.170 0.000 0.887 8 D CB 0.314 41.230 40.800 0.194 0.000 1.198 8 D HN 0.426 nan 8.370 nan 0.000 0.444 9 F N -1.396 118.563 119.950 0.015 0.000 2.629 9 F HA 0.599 5.126 4.527 0.000 0.000 0.316 9 F C -0.877 174.857 175.800 -0.109 0.000 1.081 9 F CA -1.187 56.758 58.000 -0.092 0.000 0.954 9 F CB 0.853 39.814 39.000 -0.064 0.000 1.337 9 F HN 0.091 nan 8.300 nan 0.000 0.474 10 V N -0.303 119.614 119.914 0.004 0.000 2.769 10 V HA 0.873 4.993 4.120 0.000 0.000 0.312 10 V C -1.169 174.995 176.094 0.116 0.000 1.061 10 V CA -1.090 61.176 62.300 -0.056 0.000 0.931 10 V CB 1.253 33.005 31.823 -0.119 0.000 1.010 10 V HN 0.860 nan 8.190 nan 0.000 0.433 11 V N 4.456 124.427 119.914 0.095 0.000 2.459 11 V HA 0.597 4.717 4.120 0.000 0.000 0.295 11 V C -0.369 175.762 176.094 0.063 0.000 1.029 11 V CA -0.260 62.112 62.300 0.121 0.000 0.874 11 V CB 1.384 33.303 31.823 0.160 0.000 0.985 11 V HN 0.807 nan 8.190 nan 0.000 0.438 12 I N 4.688 125.290 120.570 0.054 0.000 2.447 12 I HA 0.481 4.651 4.170 0.000 0.000 0.287 12 I C -0.246 175.907 176.117 0.061 0.000 1.023 12 I CA -0.318 61.009 61.300 0.046 0.000 1.083 12 I CB 1.722 39.729 38.000 0.012 0.000 1.245 12 I HN 0.482 nan 8.210 nan 0.000 0.434 13 K N 5.454 125.911 120.400 0.095 0.000 2.307 13 K HA 0.793 5.113 4.320 0.000 0.000 0.263 13 K C -0.577 176.063 176.600 0.066 0.000 0.973 13 K CA -0.589 55.745 56.287 0.078 0.000 0.846 13 K CB 1.491 34.048 32.500 0.094 0.000 1.100 13 K HN 0.737 nan 8.250 nan 0.000 0.438 14 A N 5.128 127.968 122.820 0.034 0.000 2.450 14 A HA 0.232 4.552 4.320 0.000 0.000 0.255 14 A C 0.542 178.140 177.584 0.023 0.000 1.096 14 A CA -0.288 51.763 52.037 0.024 0.000 0.778 14 A CB 0.051 19.056 19.000 0.008 0.000 1.031 14 A HN 0.933 nan 8.150 nan 0.000 0.494 15 L N 1.314 122.554 121.223 0.028 0.000 2.640 15 L HA 0.216 4.556 4.340 0.000 0.000 0.230 15 L C 0.657 177.533 176.870 0.011 0.000 1.123 15 L CA 0.280 55.133 54.840 0.022 0.000 0.900 15 L CB -0.288 41.795 42.059 0.041 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.115 118.090 120.200 0.008 0.000 2.430 16 E HA 0.282 4.633 4.350 0.000 0.000 0.279 16 E C -1.476 175.124 176.600 -0.001 0.000 1.003 16 E CA -1.013 55.388 56.400 0.003 0.000 0.801 16 E CB 1.089 30.791 29.700 0.003 0.000 1.313 16 E HN -0.215 nan 8.360 nan 0.000 0.459 17 D N 0.116 120.514 120.400 -0.003 0.000 2.400 17 D HA 0.290 4.930 4.640 0.000 0.000 0.238 17 D C 1.020 177.315 176.300 -0.009 0.000 1.157 17 D CA 1.859 55.855 54.000 -0.006 0.000 0.889 17 D CB 0.961 41.758 40.800 -0.006 0.000 1.199 17 D HN 0.865 nan 8.370 nan 0.000 0.436 18 G N 0.369 109.161 108.800 -0.013 0.000 2.136 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 18 G C 0.327 175.212 174.900 -0.025 0.000 0.989 18 G CA 0.085 45.173 45.100 -0.019 0.000 0.682 18 G HN 0.480 nan 8.290 nan 0.000 0.522 19 V N 1.304 121.205 119.914 -0.022 0.000 2.673 19 V HA 0.237 4.358 4.120 0.000 0.000 0.303 19 V C 0.371 176.437 176.094 -0.046 0.000 1.046 19 V CA -0.152 62.131 62.300 -0.028 0.000 1.126 19 V CB 1.038 32.851 31.823 -0.016 0.000 0.934 19 V HN 0.425 nan 8.190 nan 0.000 0.487 20 N N 3.472 122.133 118.700 -0.065 0.000 2.392 20 N HA 0.425 5.165 4.740 0.000 0.000 0.283 20 N C -0.908 174.533 175.510 -0.114 0.000 1.003 20 N CA -0.385 52.605 53.050 -0.100 0.000 0.892 20 N CB 2.136 40.547 38.487 -0.126 0.000 1.193 20 N HN 0.358 nan 8.380 nan 0.000 0.487 21 V N 3.800 123.647 119.914 -0.112 0.000 2.328 21 V HA 0.435 4.555 4.120 0.000 0.000 0.278 21 V C 0.355 176.351 176.094 -0.163 0.000 1.021 21 V CA -0.571 61.662 62.300 -0.111 0.000 0.838 21 V CB 0.614 32.400 31.823 -0.062 0.000 0.999 21 V HN 0.496 nan 8.190 nan 0.000 0.447 22 I N 4.201 124.633 120.570 -0.229 0.000 2.339 22 I HA 0.544 4.714 4.170 0.000 0.000 0.290 22 I C 0.895 176.852 176.117 -0.267 0.000 0.994 22 I CA -0.286 60.803 61.300 -0.351 0.000 1.191 22 I CB 1.733 39.347 38.000 -0.643 0.000 1.343 22 I HN 0.671 nan 8.210 nan 0.000 0.458 23 G N 7.253 115.882 108.800 -0.286 0.000 2.338 23 G HA2 0.614 4.574 3.960 0.000 0.000 0.298 23 G HA3 0.614 4.574 3.960 0.000 0.000 0.298 23 G C -0.600 174.179 174.900 -0.201 0.000 1.140 23 G CA -0.482 44.461 45.100 -0.261 0.000 0.860 23 G HN 0.426 nan 8.290 nan 0.000 0.470 24 L N 2.009 123.304 121.223 0.120 0.000 2.325 24 L HA 0.395 4.735 4.340 0.000 0.000 0.278 24 L C 1.015 178.111 176.870 0.376 0.000 1.023 24 L CA -0.954 54.059 54.840 0.288 0.000 0.811 24 L CB 1.983 44.209 42.059 0.278 0.000 1.249 24 L HN 0.679 nan 8.230 nan 0.000 0.431 25 T N -0.085 114.703 114.554 0.391 0.000 2.916 25 T HA 0.161 4.512 4.350 0.000 0.000 0.303 25 T C 0.188 174.995 174.700 0.178 0.000 1.025 25 T CA -0.578 61.707 62.100 0.308 0.000 1.142 25 T CB 1.037 70.033 68.868 0.213 0.000 0.947 25 T HN 0.579 nan 8.240 nan 0.000 0.544 26 R N 1.412 121.986 120.500 0.124 0.000 2.594 26 R HA 0.526 4.866 4.340 0.000 0.000 0.272 26 R C 0.795 177.111 176.300 0.026 0.000 1.074 26 R CA 0.973 57.108 56.100 0.059 0.000 1.105 26 R CB -0.219 30.090 30.300 0.015 0.000 1.008 26 R HN 1.206 nan 8.270 nan 0.000 0.472 27 G N 0.890 109.699 108.800 0.016 0.000 2.331 27 G HA2 -0.041 3.919 3.960 0.000 0.000 0.479 27 G HA3 -0.041 3.919 3.960 0.000 0.000 0.479 27 G C 0.045 174.951 174.900 0.011 0.000 1.262 27 G CA -0.177 44.926 45.100 0.004 0.000 1.029 27 G HN 0.701 nan 8.290 nan 0.000 0.487 28 A N -0.769 122.055 122.820 0.007 0.000 1.969 28 A HA 0.318 4.638 4.320 0.000 0.000 0.218 28 A C 1.139 178.729 177.584 0.010 0.000 1.169 28 A CA 2.482 54.522 52.037 0.006 0.000 0.635 28 A CB -0.371 18.630 19.000 0.002 0.000 0.810 28 A HN 1.086 nan 8.150 nan 0.000 0.445 29 D N -0.519 119.891 120.400 0.016 0.000 2.210 29 D HA 0.420 5.060 4.640 0.000 0.000 0.249 29 D C -0.997 175.322 176.300 0.033 0.000 1.062 29 D CA 0.162 54.173 54.000 0.019 0.000 0.891 29 D CB 1.028 41.841 40.800 0.022 0.000 1.186 29 D HN -0.043 nan 8.370 nan 0.000 0.432 30 T N 4.621 119.188 114.554 0.022 0.000 2.864 30 T HA 0.530 4.880 4.350 0.000 0.000 0.299 30 T C -0.374 174.325 174.700 -0.003 0.000 1.011 30 T CA -0.846 61.275 62.100 0.035 0.000 0.975 30 T CB 0.680 69.566 68.868 0.030 0.000 0.962 30 T HN 0.490 nan 8.240 nan 0.000 0.448 31 R N 1.311 121.833 120.500 0.038 0.000 2.781 31 R HA 0.624 4.964 4.340 0.000 0.000 0.269 31 R C -1.595 174.786 176.300 0.135 0.000 1.025 31 R CA -0.972 55.102 56.100 -0.044 0.000 0.914 31 R CB 0.787 31.075 30.300 -0.020 0.000 1.236 31 R HN 0.200 nan 8.270 nan 0.000 0.465 32 F N 2.094 122.073 119.950 0.048 0.000 2.427 32 F HA 0.232 4.759 4.527 0.000 0.000 0.352 32 F C 1.446 177.282 175.800 0.059 0.000 1.100 32 F CA -0.585 57.421 58.000 0.009 0.000 1.191 32 F CB 0.723 39.707 39.000 -0.026 0.000 1.128 32 F HN 0.799 nan 8.300 nan 0.000 0.533 33 H N -0.836 118.390 119.070 0.259 0.000 2.729 33 H HA 0.256 4.812 4.556 0.000 0.000 0.263 33 H C -0.308 175.141 175.328 0.202 0.000 0.961 33 H CA 0.266 56.428 56.048 0.189 0.000 1.217 33 H CB 0.233 30.092 29.762 0.162 0.000 1.447 33 H HN 0.564 nan 8.280 nan 0.000 0.496 34 H N -0.224 118.706 119.070 -0.234 0.000 3.038 34 H HA 0.521 5.077 4.556 0.000 0.000 0.362 34 H C -1.628 173.597 175.328 -0.172 0.000 1.167 34 H CA -0.699 55.282 56.048 -0.112 0.000 1.197 34 H CB 2.170 31.909 29.762 -0.038 0.000 1.840 34 H HN 0.176 nan 8.280 nan 0.000 0.540 35 S N 3.426 118.630 115.700 -0.827 0.000 2.707 35 S HA 0.331 4.801 4.470 0.000 0.000 0.303 35 S C -1.155 173.073 174.600 -0.620 0.000 1.132 35 S CA -0.735 57.133 58.200 -0.554 0.000 1.046 35 S CB 0.880 63.876 63.200 -0.339 0.000 1.004 35 S HN 0.645 nan 8.310 nan 0.000 0.483 36 E N 3.357 123.374 120.200 -0.305 0.000 2.200 36 E HA 0.338 4.688 4.350 0.000 0.000 0.283 36 E C -0.578 175.974 176.600 -0.081 0.000 1.015 36 E CA -0.373 55.975 56.400 -0.088 0.000 0.819 36 E CB 0.860 30.620 29.700 0.100 0.000 1.081 36 E HN 0.585 nan 8.360 nan 0.000 0.397 37 K N 5.304 125.668 120.400 -0.059 0.000 2.211 37 K HA 0.337 4.657 4.320 0.000 0.000 0.275 37 K C -0.986 175.600 176.600 -0.023 0.000 1.024 37 K CA -0.509 55.749 56.287 -0.049 0.000 0.887 37 K CB 0.510 32.981 32.500 -0.048 0.000 1.084 37 K HN 0.544 nan 8.250 nan 0.000 0.463 38 L N 3.832 125.042 121.223 -0.022 0.000 2.307 38 L HA 0.339 4.680 4.340 0.000 0.000 0.284 38 L C -0.241 176.623 176.870 -0.010 0.000 1.023 38 L CA -1.039 53.795 54.840 -0.011 0.000 0.810 38 L CB 1.619 43.673 42.059 -0.008 0.000 1.231 38 L HN 0.698 nan 8.230 nan 0.000 0.423 39 D N 1.756 122.152 120.400 -0.007 0.000 2.388 39 D HA 0.145 4.785 4.640 0.000 0.000 0.254 39 D C -0.042 176.256 176.300 -0.004 0.000 1.111 39 D CA -0.502 53.494 54.000 -0.006 0.000 0.993 39 D CB 1.108 41.904 40.800 -0.006 0.000 1.118 39 D HN 0.260 nan 8.370 nan 0.000 0.502 40 K N 0.034 120.432 120.400 -0.004 0.000 2.453 40 K HA 0.180 4.500 4.320 0.000 0.000 0.280 40 K C 0.862 177.459 176.600 -0.005 0.000 1.045 40 K CA 0.896 57.181 56.287 -0.003 0.000 1.059 40 K CB -0.155 32.343 32.500 -0.004 0.000 0.901 40 K HN 0.603 nan 8.250 nan 0.000 0.475 41 G N 3.013 111.810 108.800 -0.005 0.000 2.234 41 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 41 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 41 G C -0.269 174.628 174.900 -0.005 0.000 0.997 41 G CA 0.109 45.204 45.100 -0.009 0.000 0.623 41 G HN 0.680 nan 8.290 nan 0.000 0.514 42 E N 0.064 120.263 120.200 -0.001 0.000 2.383 42 E HA 0.486 4.836 4.350 0.000 0.000 0.264 42 E C -0.122 176.482 176.600 0.006 0.000 1.050 42 E CA -0.173 56.227 56.400 0.000 0.000 0.896 42 E CB 1.926 31.626 29.700 -0.001 0.000 0.982 42 E HN 0.155 nan 8.360 nan 0.000 0.424 43 V N 3.190 123.108 119.914 0.006 0.000 2.555 43 V HA 0.355 4.475 4.120 0.000 0.000 0.302 43 V C -0.772 175.327 176.094 0.009 0.000 1.038 43 V CA -0.852 61.457 62.300 0.015 0.000 0.887 43 V CB 1.626 33.459 31.823 0.017 0.000 0.991 43 V HN 0.414 nan 8.190 nan 0.000 0.434 44 L N 5.767 126.999 121.223 0.014 0.000 2.362 44 L HA 0.722 5.062 4.340 0.000 0.000 0.275 44 L C -0.973 175.905 176.870 0.013 0.000 0.998 44 L CA 0.012 54.854 54.840 0.005 0.000 0.820 44 L CB 1.634 43.694 42.059 0.002 0.000 1.270 44 L HN 0.569 nan 8.230 nan 0.000 0.415 45 I N 5.158 125.725 120.570 -0.004 0.000 2.382 45 I HA 0.750 4.920 4.170 0.000 0.000 0.286 45 I C -0.307 175.800 176.117 -0.016 0.000 1.002 45 I CA -0.200 61.106 61.300 0.009 0.000 1.135 45 I CB 1.756 39.715 38.000 -0.070 0.000 1.288 45 I HN 0.719 nan 8.210 nan 0.000 0.448 46 A N 5.996 128.826 122.820 0.017 0.000 2.359 46 A HA 0.662 4.983 4.320 0.000 0.000 0.303 46 A C -0.662 176.890 177.584 -0.054 0.000 1.066 46 A CA -0.629 51.386 52.037 -0.037 0.000 0.730 46 A CB 1.050 20.007 19.000 -0.071 0.000 1.211 46 A HN 0.660 nan 8.150 nan 0.000 0.439 47 Q N 0.761 120.539 119.800 -0.036 0.000 2.306 47 Q HA 0.417 4.758 4.340 0.000 0.000 0.241 47 Q C -1.038 174.867 176.000 -0.159 0.000 0.948 47 Q CA -0.190 55.598 55.803 -0.024 0.000 0.886 47 Q CB 0.891 29.665 28.738 0.061 0.000 1.227 47 Q HN 0.649 nan 8.270 nan 0.000 0.457 48 F N 1.031 121.037 119.950 0.094 0.000 2.471 48 F HA 0.164 4.691 4.527 0.000 0.000 0.353 48 F C 1.067 176.913 175.800 0.077 0.000 1.113 48 F CA 0.234 58.281 58.000 0.079 0.000 1.262 48 F CB 0.742 39.775 39.000 0.055 0.000 1.146 48 F HN 0.501 nan 8.300 nan 0.000 0.578 49 T N -1.848 112.870 114.554 0.274 0.000 2.754 49 T HA 0.247 4.597 4.350 0.000 0.000 0.296 49 T C 0.691 175.464 174.700 0.122 0.000 1.205 49 T CA -0.719 61.484 62.100 0.172 0.000 1.009 49 T CB 1.293 70.257 68.868 0.161 0.000 1.368 49 T HN 0.632 nan 8.240 nan 0.000 0.509 50 E N -0.320 119.919 120.200 0.066 0.000 2.171 50 E HA -0.259 4.091 4.350 0.000 0.000 0.197 50 E C 1.174 177.643 176.600 -0.218 0.000 0.997 50 E CA 1.798 58.147 56.400 -0.084 0.000 0.810 50 E CB -0.175 29.436 29.700 -0.147 0.000 0.738 50 E HN 0.752 nan 8.360 nan 0.000 0.467 51 H N -1.753 117.325 119.070 0.013 0.000 2.654 51 H HA 0.230 4.786 4.556 0.000 0.000 0.264 51 H C -0.395 174.954 175.328 0.034 0.000 0.954 51 H CA 0.687 56.704 56.048 -0.052 0.000 1.199 51 H CB 1.149 30.797 29.762 -0.190 0.000 1.446 51 H HN -0.114 nan 8.280 nan 0.000 0.516 52 T N 0.022 114.731 114.554 0.258 0.000 2.892 52 T HA 0.187 4.537 4.350 0.000 0.000 0.311 52 T C 0.461 175.383 174.700 0.371 0.000 1.033 52 T CA -0.439 61.887 62.100 0.376 0.000 0.991 52 T CB 1.211 70.314 68.868 0.392 0.000 0.981 52 T HN 0.281 nan 8.240 nan 0.000 0.457 53 S N 1.091 116.976 115.700 0.308 0.000 2.559 53 S HA 0.663 5.133 4.470 0.000 0.000 0.226 53 S C 0.518 175.245 174.600 0.212 0.000 1.000 53 S CA -0.347 57.984 58.200 0.217 0.000 0.948 53 S CB 0.469 63.711 63.200 0.070 0.000 0.870 53 S HN 0.842 nan 8.310 nan 0.000 0.497 54 A N 0.741 123.780 122.820 0.366 0.000 2.604 54 A HA 0.791 5.111 4.320 0.000 0.000 0.295 54 A C -1.478 176.296 177.584 0.318 0.000 1.067 54 A CA -0.762 51.499 52.037 0.374 0.000 0.683 54 A CB 1.027 20.145 19.000 0.197 0.000 1.281 54 A HN 0.364 nan 8.150 nan 0.000 0.407 55 I N 0.889 121.614 120.570 0.258 0.000 2.582 55 I HA 0.477 4.647 4.170 0.000 0.000 0.292 55 I C -0.320 175.817 176.117 0.033 0.000 1.066 55 I CA -0.516 60.827 61.300 0.073 0.000 1.053 55 I CB 2.426 40.403 38.000 -0.037 0.000 1.241 55 I HN 0.706 nan 8.210 nan 0.000 0.421 56 K N 5.069 125.438 120.400 -0.052 0.000 2.270 56 K HA 0.751 5.072 4.320 0.000 0.000 0.255 56 K C -1.632 174.907 176.600 -0.102 0.000 0.936 56 K CA -0.540 55.706 56.287 -0.068 0.000 0.809 56 K CB 1.977 34.405 32.500 -0.120 0.000 1.131 56 K HN 0.384 nan 8.250 nan 0.000 0.427 57 V N 4.491 124.366 119.914 -0.065 0.000 2.448 57 V HA 0.510 4.631 4.120 0.000 0.000 0.295 57 V C -0.430 175.630 176.094 -0.056 0.000 1.025 57 V CA -0.820 61.441 62.300 -0.064 0.000 0.859 57 V CB 1.503 33.302 31.823 -0.040 0.000 0.988 57 V HN 0.748 nan 8.190 nan 0.000 0.431 58 R N 2.758 123.219 120.500 -0.065 0.000 2.439 58 R HA 0.722 5.062 4.340 0.000 0.000 0.310 58 R C 0.131 176.409 176.300 -0.036 0.000 0.955 58 R CA -0.026 56.045 56.100 -0.050 0.000 0.853 58 R CB 1.989 32.249 30.300 -0.067 0.000 1.171 58 R HN 1.146 nan 8.270 nan 0.000 0.449 59 G N 2.060 110.848 108.800 -0.020 0.000 2.497 59 G HA2 -0.179 3.782 3.960 0.000 0.000 0.686 59 G HA3 -0.179 3.782 3.960 0.000 0.000 0.686 59 G C -1.316 173.583 174.900 -0.002 0.000 1.288 59 G CA -1.022 44.071 45.100 -0.012 0.000 0.899 59 G HN 0.498 nan 8.290 nan 0.000 0.608 60 K N 0.257 120.660 120.400 0.006 0.000 2.378 60 K HA 0.607 4.927 4.320 0.000 0.000 0.288 60 K C 0.356 176.974 176.600 0.030 0.000 1.057 60 K CA 0.556 56.854 56.287 0.019 0.000 0.971 60 K CB 0.052 32.564 32.500 0.020 0.000 0.975 60 K HN 1.586 nan 8.250 nan 0.000 0.475 61 A N 4.224 127.069 122.820 0.042 0.000 2.587 61 A HA 0.355 4.675 4.320 0.000 0.000 0.293 61 A C -2.166 175.486 177.584 0.113 0.000 1.087 61 A CA -0.742 51.336 52.037 0.068 0.000 0.692 61 A CB 0.771 19.794 19.000 0.038 0.000 1.291 61 A HN 0.702 nan 8.150 nan 0.000 0.407 62 Y N 0.776 121.075 120.300 -0.002 0.000 2.328 62 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 62 Y C -0.599 175.302 175.900 0.001 0.000 1.008 62 Y CA -0.331 57.769 58.100 0.001 0.000 1.129 62 Y CB 0.963 39.424 38.460 0.003 0.000 1.185 62 Y HN 0.522 nan 8.280 nan 0.000 0.476 63 I N 5.733 126.179 120.570 -0.207 0.000 2.498 63 I HA 0.360 4.530 4.170 0.000 0.000 0.290 63 I C -1.068 174.945 176.117 -0.173 0.000 1.032 63 I CA -0.705 60.527 61.300 -0.113 0.000 1.073 63 I CB 2.093 40.040 38.000 -0.088 0.000 1.251 63 I HN 0.503 nan 8.210 nan 0.000 0.426 64 Q N 4.182 123.939 119.800 -0.072 0.000 2.353 64 Q HA 0.676 5.016 4.340 0.000 0.000 0.268 64 Q C -0.558 175.380 176.000 -0.104 0.000 1.045 64 Q CA -0.799 54.959 55.803 -0.075 0.000 0.811 64 Q CB 2.867 31.607 28.738 0.005 0.000 1.305 64 Q HN 0.782 nan 8.270 nan 0.000 0.447 65 T N -2.535 111.934 114.554 -0.143 0.000 2.716 65 T HA 0.377 4.727 4.350 0.000 0.000 0.286 65 T C 0.553 175.098 174.700 -0.258 0.000 1.052 65 T CA -0.869 61.089 62.100 -0.236 0.000 1.024 65 T CB 1.350 70.087 68.868 -0.219 0.000 1.349 65 T HN 0.627 nan 8.240 nan 0.000 0.525 66 R N -0.603 119.672 120.500 -0.375 0.000 2.193 66 R HA -0.091 4.250 4.340 0.000 0.000 0.229 66 R C 1.495 177.711 176.300 -0.139 0.000 1.110 66 R CA 1.356 57.279 56.100 -0.295 0.000 0.988 66 R CB -0.358 29.739 30.300 -0.338 0.000 0.871 66 R HN 0.645 nan 8.270 nan 0.000 0.458 67 H N -1.359 117.676 119.070 -0.060 0.000 2.548 67 H HA 0.298 4.854 4.556 0.000 0.000 0.265 67 H C 1.091 176.392 175.328 -0.045 0.000 0.969 67 H CA 0.835 56.857 56.048 -0.044 0.000 1.155 67 H CB 0.644 30.385 29.762 -0.036 0.000 1.394 67 H HN 0.453 nan 8.280 nan 0.000 0.570 68 G N -0.297 108.518 108.800 0.025 0.000 2.280 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.277 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.277 68 G C -1.314 173.552 174.900 -0.056 0.000 1.288 68 G CA -0.363 44.733 45.100 -0.008 0.000 1.075 68 G HN 0.114 nan 8.290 nan 0.000 0.480 69 V N 0.676 120.537 119.914 -0.087 0.000 2.539 69 V HA 0.796 4.917 4.120 0.000 0.000 0.292 69 V C 0.413 176.393 176.094 -0.190 0.000 1.045 69 V CA -0.167 62.009 62.300 -0.207 0.000 0.945 69 V CB 1.377 33.041 31.823 -0.265 0.000 0.993 69 V HN 0.894 nan 8.190 nan 0.000 0.464 70 I N 2.545 122.969 120.570 -0.242 0.000 2.994 70 I HA 0.545 4.715 4.170 0.000 0.000 0.306 70 I C -0.963 175.029 176.117 -0.209 0.000 1.195 70 I CA -0.336 60.866 61.300 -0.164 0.000 1.001 70 I CB 2.718 40.667 38.000 -0.085 0.000 1.244 70 I HN 0.675 nan 8.210 nan 0.000 0.437 71 E N 3.494 123.620 120.200 -0.124 0.000 2.210 71 E HA 0.428 4.778 4.350 0.000 0.000 0.266 71 E C -1.148 175.433 176.600 -0.032 0.000 0.883 71 E CA -0.750 55.603 56.400 -0.079 0.000 0.761 71 E CB 1.881 31.567 29.700 -0.022 0.000 1.156 71 E HN 0.586 nan 8.360 nan 0.000 0.412 72 S N 2.402 118.092 115.700 -0.016 0.000 2.632 72 S HA 0.469 4.939 4.470 0.000 0.000 0.271 72 S C -0.162 174.442 174.600 0.006 0.000 1.260 72 S CA -0.860 57.336 58.200 -0.006 0.000 1.010 72 S CB 1.324 64.519 63.200 -0.009 0.000 0.965 72 S HN 0.458 nan 8.310 nan 0.000 0.534 73 E N -0.142 120.061 120.200 0.004 0.000 2.293 73 E HA 0.561 4.911 4.350 0.000 0.000 0.270 73 E C 0.136 176.738 176.600 0.004 0.000 0.879 73 E CA -1.060 55.345 56.400 0.008 0.000 0.756 73 E CB 1.901 31.606 29.700 0.009 0.000 1.208 73 E HN 0.783 nan 8.360 nan 0.000 0.428 74 G N 1.671 110.474 108.800 0.005 0.000 2.588 74 G HA2 0.177 4.137 3.960 0.000 0.000 0.278 74 G HA3 0.177 4.137 3.960 0.000 0.000 0.278 74 G C -0.043 174.859 174.900 0.003 0.000 1.307 74 G CA -0.498 44.603 45.100 0.002 0.000 1.016 74 G HN 0.316 nan 8.290 nan 0.000 0.503 75 K N 0.000 120.402 120.400 0.003 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.289 56.287 0.004 0.000 0.838 75 K CB 0.000 32.502 32.500 0.004 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543