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 3e17_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIGVLLMKSR ANEEYGLRLG SQIFVKEMTR TGLATKDGNL HEGDIILKIN DATA SEQUENCE GTVTENMSLT DARKLIEKSR GKLQLVVLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 I N -0.980 119.579 120.570 -0.019 0.000 2.828 2 I HA 1.026 5.208 4.170 0.020 0.000 0.302 2 I C -0.138 175.968 176.117 -0.019 0.000 1.101 2 I CA -0.695 60.595 61.300 -0.017 0.000 1.031 2 I CB 2.338 40.328 38.000 -0.016 0.000 1.231 2 I HN 0.666 nan 8.210 nan 0.000 0.427 3 G N 3.597 112.387 108.800 -0.017 0.000 2.367 3 G HA2 0.622 4.594 3.960 0.020 0.000 0.314 3 G HA3 0.622 4.594 3.960 0.020 0.000 0.314 3 G C -1.039 173.849 174.900 -0.020 0.000 1.130 3 G CA -0.621 44.468 45.100 -0.019 0.000 0.864 3 G HN 0.527 nan 8.290 nan 0.000 0.486 4 V N 2.579 122.477 119.914 -0.027 0.000 2.577 4 V HA 0.468 4.600 4.120 0.020 0.000 0.303 4 V C -0.813 175.261 176.094 -0.033 0.000 1.042 4 V CA -0.747 61.536 62.300 -0.027 0.000 0.872 4 V CB 1.657 33.460 31.823 -0.034 0.000 0.998 4 V HN 0.702 nan 8.190 nan 0.000 0.423 5 L N 6.537 127.748 121.223 -0.019 0.000 2.349 5 L HA 0.678 5.030 4.340 0.020 0.000 0.278 5 L C -1.047 175.826 176.870 0.005 0.000 0.996 5 L CA 0.038 54.870 54.840 -0.014 0.000 0.825 5 L CB 1.321 43.380 42.059 -0.001 0.000 1.243 5 L HN 0.553 nan 8.230 nan 0.000 0.412 6 L N 5.627 126.854 121.223 0.006 0.000 2.322 6 L HA 0.626 4.978 4.340 0.020 0.000 0.281 6 L C -0.578 176.403 176.870 0.185 0.000 1.014 6 L CA -0.560 54.332 54.840 0.087 0.000 0.815 6 L CB 1.811 43.911 42.059 0.069 0.000 1.247 6 L HN 0.675 nan 8.230 nan 0.000 0.421 7 M N 3.648 123.346 119.600 0.164 0.000 2.197 7 M HA 0.382 4.874 4.480 0.020 0.000 0.301 7 M C -0.846 175.504 176.300 0.084 0.000 0.987 7 M CA -0.230 55.147 55.300 0.129 0.000 0.921 7 M CB 1.675 34.316 32.600 0.069 0.000 1.569 7 M HN 0.329 nan 8.290 nan 0.000 0.431 8 K N 1.945 122.369 120.400 0.041 0.000 2.154 8 K HA 0.735 5.067 4.320 0.020 0.000 0.264 8 K C -0.497 176.088 176.600 -0.025 0.000 1.008 8 K CA -0.328 55.929 56.287 -0.049 0.000 0.937 8 K CB 1.016 33.427 32.500 -0.149 0.000 1.002 8 K HN 0.847 nan 8.250 nan 0.000 0.469 9 S N -0.003 115.676 115.700 -0.034 0.000 2.636 9 S HA 0.267 4.749 4.470 0.020 0.000 0.268 9 S C 0.302 174.884 174.600 -0.029 0.000 1.159 9 S CA -1.102 57.084 58.200 -0.023 0.000 0.815 9 S CB 1.124 64.318 63.200 -0.010 0.000 1.130 9 S HN 0.640 nan 8.310 nan 0.000 0.471 10 R N 0.185 120.672 120.500 -0.022 0.000 2.241 10 R HA 0.017 4.369 4.340 0.020 0.000 0.224 10 R C 2.192 178.481 176.300 -0.019 0.000 1.101 10 R CA 1.174 57.261 56.100 -0.022 0.000 0.995 10 R CB -0.761 29.529 30.300 -0.016 0.000 0.870 10 R HN 0.727 nan 8.270 nan 0.000 0.463 11 A N 1.058 123.868 122.820 -0.015 0.000 1.969 11 A HA -0.088 4.244 4.320 0.020 0.000 0.218 11 A C 0.705 178.279 177.584 -0.015 0.000 1.169 11 A CA 0.873 52.903 52.037 -0.012 0.000 0.635 11 A CB 0.071 19.067 19.000 -0.006 0.000 0.810 11 A HN 0.237 nan 8.150 nan 0.000 0.445 12 N N -1.006 117.679 118.700 -0.024 0.000 2.839 12 N HA 0.107 4.859 4.740 0.020 0.000 0.258 12 N C -0.804 174.669 175.510 -0.062 0.000 1.150 12 N CA -0.265 52.765 53.050 -0.032 0.000 0.957 12 N CB 1.129 39.606 38.487 -0.016 0.000 1.560 12 N HN 0.100 nan 8.380 nan 0.000 0.588 13 E N 0.889 121.040 120.200 -0.081 0.000 2.474 13 E HA 0.035 4.397 4.350 0.020 0.000 0.195 13 E C -0.479 176.006 176.600 -0.192 0.000 1.039 13 E CA 0.166 56.486 56.400 -0.133 0.000 0.881 13 E CB 0.785 30.425 29.700 -0.101 0.000 0.970 13 E HN 0.544 nan 8.360 nan 0.000 0.486 14 E N 0.366 120.485 120.200 -0.135 0.000 2.092 14 E HA 0.076 4.437 4.350 0.020 0.000 0.271 14 E C 0.029 176.594 176.600 -0.057 0.000 0.919 14 E CA -0.380 55.956 56.400 -0.106 0.000 0.760 14 E CB 0.511 30.189 29.700 -0.036 0.000 1.106 14 E HN -0.072 nan 8.360 nan 0.000 0.408 15 Y N 3.129 123.430 120.300 0.000 0.000 2.165 15 Y HA -0.030 4.537 4.550 0.029 0.000 0.286 15 Y C 1.943 177.843 175.900 0.000 0.000 1.155 15 Y CA 1.537 59.638 58.100 0.000 0.000 1.164 15 Y CB -0.321 38.139 38.460 0.000 0.000 0.978 15 Y HN 0.863 nan 8.280 nan 0.000 0.513 16 G N 0.270 109.161 108.800 0.152 0.000 2.272 16 G HA2 -0.214 3.758 3.960 0.020 0.000 0.280 16 G HA3 -0.214 3.758 3.960 0.020 0.000 0.280 16 G C -0.617 174.331 174.900 0.080 0.000 1.067 16 G CA 0.272 45.423 45.100 0.086 0.000 0.902 16 G HN 0.310 nan 8.290 nan 0.000 0.500 17 L N -0.035 121.245 121.223 0.095 0.000 2.372 17 L HA 0.756 5.108 4.340 0.020 0.000 0.273 17 L C 0.035 176.931 176.870 0.043 0.000 0.989 17 L CA -1.295 53.577 54.840 0.052 0.000 0.841 17 L CB 1.450 43.525 42.059 0.027 0.000 1.225 17 L HN 0.268 nan 8.230 nan 0.000 0.414 18 R N 5.355 125.871 120.500 0.026 0.000 2.255 18 R HA 0.654 5.006 4.340 0.020 0.000 0.326 18 R C -1.351 174.956 176.300 0.011 0.000 0.986 18 R CA -0.583 55.530 56.100 0.022 0.000 0.847 18 R CB 0.802 31.113 30.300 0.019 0.000 1.111 18 R HN 0.737 nan 8.270 nan 0.000 0.452 19 L N 2.949 124.178 121.223 0.010 0.000 2.360 19 L HA 0.647 4.999 4.340 0.020 0.000 0.271 19 L C 0.755 177.629 176.870 0.008 0.000 1.057 19 L CA -0.770 54.072 54.840 0.004 0.000 0.803 19 L CB 1.846 43.905 42.059 0.001 0.000 1.207 19 L HN 0.790 nan 8.230 nan 0.000 0.445 20 G N 0.088 108.892 108.800 0.007 0.000 2.730 20 G HA2 0.657 4.629 3.960 0.020 0.000 0.289 20 G HA3 0.657 4.629 3.960 0.020 0.000 0.289 20 G C -1.257 173.652 174.900 0.015 0.000 1.341 20 G CA -0.391 44.715 45.100 0.011 0.000 0.932 20 G HN 0.598 nan 8.290 nan 0.000 0.481 21 S N -1.018 114.696 115.700 0.023 0.000 2.566 21 S HA 0.751 5.233 4.470 0.020 0.000 0.298 21 S C -0.677 173.950 174.600 0.045 0.000 1.083 21 S CA -0.664 57.557 58.200 0.035 0.000 0.978 21 S CB 2.009 65.233 63.200 0.040 0.000 1.073 21 S HN 0.998 nan 8.310 nan 0.000 0.491 22 Q N 1.455 121.297 119.800 0.069 0.000 2.397 22 Q HA 0.598 4.950 4.340 0.020 0.000 0.275 22 Q C -1.328 174.765 176.000 0.155 0.000 1.090 22 Q CA -1.141 54.716 55.803 0.089 0.000 0.809 22 Q CB 1.242 30.024 28.738 0.074 0.000 1.362 22 Q HN 0.592 nan 8.270 nan 0.000 0.431 23 I N 3.347 123.993 120.570 0.126 0.000 2.396 23 I HA 0.447 4.629 4.170 0.020 0.000 0.292 23 I C -0.257 175.972 176.117 0.187 0.000 0.999 23 I CA -0.497 60.870 61.300 0.112 0.000 1.310 23 I CB 0.229 38.246 38.000 0.029 0.000 1.404 23 I HN 0.730 nan 8.210 nan 0.000 0.496 24 F N 4.647 124.598 119.950 0.002 0.000 2.629 24 F HA 0.680 5.203 4.527 -0.007 0.000 0.316 24 F C -0.811 174.992 175.800 0.005 0.000 1.081 24 F CA -1.312 56.691 58.000 0.004 0.000 0.954 24 F CB 0.800 39.803 39.000 0.006 0.000 1.337 24 F HN -0.033 nan 8.300 nan 0.000 0.474 25 V N 3.267 123.229 119.914 0.080 0.000 2.370 25 V HA 0.121 4.253 4.120 0.020 0.000 0.257 25 V C 0.981 177.067 176.094 -0.013 0.000 1.064 25 V CA -0.092 62.195 62.300 -0.022 0.000 0.975 25 V CB 0.368 32.227 31.823 0.061 0.000 1.067 25 V HN 0.881 nan 8.190 nan 0.000 0.485 26 K N 4.326 124.567 120.400 -0.264 0.000 2.044 26 K HA 0.049 4.381 4.320 0.020 0.000 0.204 26 K C 0.778 177.382 176.600 0.008 0.000 1.049 26 K CA 1.281 57.487 56.287 -0.135 0.000 0.945 26 K CB 0.264 32.601 32.500 -0.271 0.000 0.724 26 K HN 0.759 nan 8.250 nan 0.000 0.440 27 E N -0.575 119.609 120.200 -0.027 0.000 2.372 27 E HA 0.264 4.626 4.350 0.020 0.000 0.279 27 E C -1.466 175.133 176.600 -0.003 0.000 0.946 27 E CA -0.552 55.850 56.400 0.003 0.000 0.769 27 E CB 1.204 30.902 29.700 -0.003 0.000 1.230 27 E HN 0.069 nan 8.360 nan 0.000 0.442 28 M N 2.661 122.269 119.600 0.013 0.000 2.243 28 M HA 0.262 4.754 4.480 0.020 0.000 0.324 28 M C -0.069 176.237 176.300 0.009 0.000 1.031 28 M CA -0.835 54.470 55.300 0.010 0.000 0.949 28 M CB 1.897 34.511 32.600 0.023 0.000 1.615 28 M HN 0.606 nan 8.290 nan 0.000 0.430 29 T N -0.615 113.940 114.554 0.003 0.000 2.860 29 T HA 0.290 4.652 4.350 0.020 0.000 0.299 29 T C 1.052 175.756 174.700 0.006 0.000 1.045 29 T CA -0.474 61.628 62.100 0.003 0.000 1.071 29 T CB 1.179 70.046 68.868 -0.001 0.000 0.985 29 T HN 0.710 nan 8.240 nan 0.000 0.537 30 R N 0.531 121.035 120.500 0.006 0.000 2.152 30 R HA -0.065 4.287 4.340 0.020 0.000 0.232 30 R C 2.362 178.666 176.300 0.005 0.000 1.117 30 R CA 1.812 57.916 56.100 0.007 0.000 0.981 30 R CB -0.620 29.683 30.300 0.005 0.000 0.870 30 R HN 0.946 nan 8.270 nan 0.000 0.451 31 T N -3.115 111.441 114.554 0.003 0.000 3.044 31 T HA 0.156 4.518 4.350 0.020 0.000 0.250 31 T C 0.997 175.698 174.700 0.001 0.000 1.081 31 T CA 0.053 62.154 62.100 0.002 0.000 1.040 31 T CB 0.544 69.412 68.868 0.001 0.000 0.962 31 T HN 0.147 nan 8.240 nan 0.000 0.506 32 G N 0.811 109.612 108.800 0.001 0.000 2.562 32 G HA2 0.505 4.477 3.960 0.020 0.000 0.275 32 G HA3 0.505 4.477 3.960 0.020 0.000 0.275 32 G C 0.692 175.592 174.900 0.001 0.000 1.196 32 G CA -0.787 44.312 45.100 -0.000 0.000 0.908 32 G HN 0.312 nan 8.290 nan 0.000 0.524 33 L N 0.732 121.954 121.223 -0.001 0.000 2.131 33 L HA -0.116 4.236 4.340 0.020 0.000 0.210 33 L C 3.268 180.138 176.870 0.000 0.000 1.092 33 L CA 1.309 56.149 54.840 -0.001 0.000 0.759 33 L CB -0.433 41.623 42.059 -0.004 0.000 0.903 33 L HN 0.637 nan 8.230 nan 0.000 0.435 34 A N -0.131 122.689 122.820 -0.001 0.000 1.865 34 A HA -0.241 4.091 4.320 0.020 0.000 0.217 34 A C 2.398 179.989 177.584 0.011 0.000 1.191 34 A CA 2.586 54.624 52.037 0.002 0.000 0.623 34 A CB -1.005 17.995 19.000 0.000 0.000 0.826 34 A HN 0.368 nan 8.150 nan 0.000 0.444 35 T N -0.534 114.028 114.554 0.014 0.000 2.708 35 T HA -0.143 4.219 4.350 0.020 0.000 0.266 35 T C 2.011 176.722 174.700 0.018 0.000 1.037 35 T CA 1.651 63.763 62.100 0.021 0.000 1.146 35 T CB -0.209 68.669 68.868 0.017 0.000 0.865 35 T HN 0.608 nan 8.240 nan 0.000 0.435 36 K N 0.886 121.293 120.400 0.012 0.000 2.103 36 K HA -0.217 4.115 4.320 0.020 0.000 0.207 36 K C 2.050 178.656 176.600 0.010 0.000 1.048 36 K CA 2.070 58.362 56.287 0.010 0.000 0.930 36 K CB -0.266 32.237 32.500 0.006 0.000 0.716 36 K HN 0.343 nan 8.250 nan 0.000 0.444 37 D N -1.430 118.974 120.400 0.008 0.000 2.144 37 D HA -0.100 4.552 4.640 0.020 0.000 0.200 37 D C 1.143 177.450 176.300 0.011 0.000 0.978 37 D CA 2.004 56.007 54.000 0.005 0.000 0.833 37 D CB 0.016 40.816 40.800 -0.001 0.000 0.961 37 D HN 0.487 nan 8.370 nan 0.000 0.470 38 G N -0.566 108.246 108.800 0.020 0.000 2.179 38 G HA2 -0.385 3.587 3.960 0.020 0.000 0.260 38 G HA3 -0.385 3.587 3.960 0.020 0.000 0.260 38 G C 0.997 175.925 174.900 0.046 0.000 0.977 38 G CA 0.662 45.786 45.100 0.040 0.000 0.641 38 G HN 0.453 nan 8.290 nan 0.000 0.533 39 N N -0.518 118.182 118.700 0.001 0.000 2.336 39 N HA 0.290 5.042 4.740 0.020 0.000 0.177 39 N C 1.046 176.446 175.510 -0.183 0.000 1.018 39 N CA 0.098 53.114 53.050 -0.058 0.000 0.878 39 N CB 0.197 38.650 38.487 -0.058 0.000 0.997 39 N HN 0.423 nan 8.380 nan 0.000 0.433 40 L N 1.500 122.657 121.223 -0.109 0.000 2.456 40 L HA 0.103 4.455 4.340 0.020 0.000 0.272 40 L C -0.318 176.538 176.870 -0.023 0.000 1.189 40 L CA 0.310 55.075 54.840 -0.125 0.000 0.846 40 L CB 0.423 42.461 42.059 -0.034 0.000 1.111 40 L HN 0.350 nan 8.230 nan 0.000 0.475 41 H N 1.462 120.546 119.070 0.024 0.000 2.569 41 H HA 0.264 4.830 4.556 0.018 0.000 0.357 41 H C -0.770 174.584 175.328 0.044 0.000 1.153 41 H CA -1.090 54.975 56.048 0.028 0.000 1.193 41 H CB 1.513 31.291 29.762 0.027 0.000 1.602 41 H HN 0.524 nan 8.280 nan 0.000 0.523 42 E N 0.887 121.193 120.200 0.176 0.000 2.452 42 E HA 0.060 4.422 4.350 0.020 0.000 0.261 42 E C 0.750 177.448 176.600 0.164 0.000 0.987 42 E CA 0.942 57.426 56.400 0.140 0.000 0.926 42 E CB 0.577 30.337 29.700 0.100 0.000 0.934 42 E HN 0.980 nan 8.360 nan 0.000 0.452 43 G N 3.161 112.094 108.800 0.222 0.000 2.199 43 G HA2 -0.241 3.731 3.960 0.020 0.000 0.254 43 G HA3 -0.241 3.731 3.960 0.020 0.000 0.254 43 G C -0.041 174.970 174.900 0.184 0.000 0.982 43 G CA 0.051 45.279 45.100 0.214 0.000 0.632 43 G HN 0.592 nan 8.290 nan 0.000 0.529 44 D N 1.053 121.556 120.400 0.171 0.000 2.488 44 D HA 0.282 4.934 4.640 0.020 0.000 0.238 44 D C 1.099 177.485 176.300 0.143 0.000 1.138 44 D CA 0.174 54.245 54.000 0.119 0.000 0.873 44 D CB 0.492 41.328 40.800 0.061 0.000 1.183 44 D HN 0.182 nan 8.370 nan 0.000 0.458 45 I N 3.746 124.377 120.570 0.102 0.000 2.325 45 I HA 0.116 4.298 4.170 0.020 0.000 0.291 45 I C 0.443 176.601 176.117 0.068 0.000 1.019 45 I CA -0.559 60.806 61.300 0.107 0.000 1.302 45 I CB 0.519 38.560 38.000 0.069 0.000 1.401 45 I HN 0.109 nan 8.210 nan 0.000 0.485 46 I N 7.305 127.916 120.570 0.069 0.000 2.396 46 I HA 0.111 4.293 4.170 0.020 0.000 0.289 46 I C 1.200 177.335 176.117 0.029 0.000 1.056 46 I CA 0.035 61.355 61.300 0.033 0.000 1.365 46 I CB 1.174 39.185 38.000 0.018 0.000 1.407 46 I HN 0.541 nan 8.210 nan 0.000 0.509 47 L N 5.562 126.795 121.223 0.017 0.000 2.253 47 L HA 0.122 4.474 4.340 0.020 0.000 0.205 47 L C 0.593 177.469 176.870 0.009 0.000 1.078 47 L CA 0.770 55.618 54.840 0.014 0.000 0.805 47 L CB -0.004 42.061 42.059 0.010 0.000 0.963 47 L HN 0.540 nan 8.230 nan 0.000 0.459 48 K N 0.153 120.556 120.400 0.004 0.000 2.502 48 K HA 0.581 4.913 4.320 0.020 0.000 0.257 48 K C -1.290 175.309 176.600 -0.002 0.000 0.938 48 K CA -0.480 55.807 56.287 0.001 0.000 0.819 48 K CB 3.011 35.511 32.500 -0.000 0.000 1.333 48 K HN -0.128 nan 8.250 nan 0.000 0.434 49 I N 2.045 122.612 120.570 -0.004 0.000 2.411 49 I HA 0.199 4.381 4.170 0.020 0.000 0.284 49 I C -0.300 175.814 176.117 -0.006 0.000 1.012 49 I CA -0.529 60.767 61.300 -0.007 0.000 1.119 49 I CB 1.246 39.240 38.000 -0.009 0.000 1.261 49 I HN 0.750 nan 8.210 nan 0.000 0.448 50 N N 4.852 123.548 118.700 -0.007 0.000 2.727 50 N HA -0.236 4.516 4.740 0.020 0.000 0.249 50 N C 0.931 176.439 175.510 -0.004 0.000 1.048 50 N CA 0.625 53.672 53.050 -0.006 0.000 0.714 50 N CB -0.470 38.013 38.487 -0.006 0.000 0.959 50 N HN 1.168 nan 8.380 nan 0.000 0.544 51 G N -2.118 106.680 108.800 -0.004 0.000 2.234 51 G HA2 -0.283 3.689 3.960 0.020 0.000 0.235 51 G HA3 -0.283 3.689 3.960 0.020 0.000 0.235 51 G C 0.157 175.056 174.900 -0.001 0.000 0.997 51 G CA 0.357 45.456 45.100 -0.002 0.000 0.623 51 G HN 0.367 nan 8.290 nan 0.000 0.514 52 T N 1.961 116.514 114.554 -0.002 0.000 2.767 52 T HA 0.544 4.906 4.350 0.020 0.000 0.288 52 T C 0.575 175.276 174.700 0.001 0.000 0.963 52 T CA -0.259 61.841 62.100 -0.000 0.000 1.019 52 T CB 2.286 71.153 68.868 -0.001 0.000 0.923 52 T HN 0.425 nan 8.240 nan 0.000 0.468 53 V N 4.474 124.390 119.914 0.003 0.000 2.655 53 V HA 0.093 4.225 4.120 0.020 0.000 0.300 53 V C 1.758 177.856 176.094 0.006 0.000 1.044 53 V CA 0.511 62.813 62.300 0.005 0.000 1.095 53 V CB 1.003 32.829 31.823 0.005 0.000 0.952 53 V HN 1.161 nan 8.190 nan 0.000 0.485 54 T N 0.353 114.913 114.554 0.009 0.000 3.040 54 T HA 0.145 4.507 4.350 0.020 0.000 0.250 54 T C 0.592 175.303 174.700 0.018 0.000 1.058 54 T CA -0.190 61.917 62.100 0.012 0.000 0.988 54 T CB -0.033 68.843 68.868 0.012 0.000 0.993 54 T HN 0.657 nan 8.240 nan 0.000 0.519 55 E N 1.938 122.148 120.200 0.018 0.000 2.529 55 E HA -0.010 4.352 4.350 0.020 0.000 0.259 55 E C 0.015 176.625 176.600 0.018 0.000 0.966 55 E CA 0.097 56.510 56.400 0.020 0.000 0.937 55 E CB 0.079 29.789 29.700 0.017 0.000 0.923 55 E HN 0.264 nan 8.360 nan 0.000 0.468 56 N N 1.862 120.575 118.700 0.021 0.000 2.900 56 N HA -0.270 4.482 4.740 0.020 0.000 0.240 56 N C -0.197 175.323 175.510 0.017 0.000 0.953 56 N CA 1.299 54.360 53.050 0.019 0.000 0.950 56 N CB -1.444 37.052 38.487 0.015 0.000 1.102 56 N HN 0.607 nan 8.380 nan 0.000 0.593 57 M N 1.448 121.058 119.600 0.016 0.000 2.217 57 M HA 0.163 4.655 4.480 0.020 0.000 0.354 57 M C 0.675 176.982 176.300 0.013 0.000 1.225 57 M CA -0.222 55.086 55.300 0.012 0.000 1.137 57 M CB 0.700 33.305 32.600 0.008 0.000 1.576 57 M HN 0.267 nan 8.290 nan 0.000 0.461 58 S N 4.178 119.884 115.700 0.009 0.000 2.572 58 S HA 0.050 4.532 4.470 0.020 0.000 0.279 58 S C 0.885 175.486 174.600 0.001 0.000 1.341 58 S CA -0.833 57.372 58.200 0.008 0.000 1.043 58 S CB 0.969 64.173 63.200 0.005 0.000 0.887 58 S HN 0.872 nan 8.310 nan 0.000 0.516 59 L N 3.221 124.443 121.223 -0.002 0.000 2.021 59 L HA -0.111 4.241 4.340 0.020 0.000 0.215 59 L C 2.543 179.400 176.870 -0.021 0.000 1.074 59 L CA 2.517 57.345 54.840 -0.019 0.000 0.760 59 L CB -1.858 40.186 42.059 -0.025 0.000 0.889 59 L HN 1.004 nan 8.230 nan 0.000 0.433 60 T N -0.552 113.994 114.554 -0.013 0.000 2.665 60 T HA -0.197 4.165 4.350 0.020 0.000 0.268 60 T C 1.509 176.202 174.700 -0.012 0.000 1.035 60 T CA 1.682 63.775 62.100 -0.013 0.000 1.151 60 T CB -0.411 68.452 68.868 -0.008 0.000 0.862 60 T HN 0.398 nan 8.240 nan 0.000 0.438 61 D N 1.074 121.469 120.400 -0.008 0.000 2.144 61 D HA 0.035 4.687 4.640 0.020 0.000 0.200 61 D C 2.342 178.637 176.300 -0.010 0.000 0.978 61 D CA 1.140 55.136 54.000 -0.007 0.000 0.833 61 D CB -0.526 40.272 40.800 -0.003 0.000 0.961 61 D HN 0.405 nan 8.370 nan 0.000 0.470 62 A N 0.898 123.711 122.820 -0.012 0.000 1.902 62 A HA -0.185 4.146 4.320 0.020 0.000 0.217 62 A C 2.166 179.737 177.584 -0.022 0.000 1.181 62 A CA 1.254 53.281 52.037 -0.017 0.000 0.623 62 A CB -0.416 18.572 19.000 -0.021 0.000 0.818 62 A HN 0.117 nan 8.150 nan 0.000 0.443 63 R N -0.237 120.247 120.500 -0.026 0.000 2.096 63 R HA -0.108 4.244 4.340 0.020 0.000 0.235 63 R C 2.161 178.449 176.300 -0.020 0.000 1.127 63 R CA 1.632 57.716 56.100 -0.028 0.000 0.968 63 R CB -0.260 30.022 30.300 -0.030 0.000 0.861 63 R HN 0.518 nan 8.270 nan 0.000 0.440 64 K N 0.581 120.971 120.400 -0.016 0.000 2.057 64 K HA -0.123 4.209 4.320 0.020 0.000 0.207 64 K C 2.068 178.661 176.600 -0.011 0.000 1.049 64 K CA 1.168 57.448 56.287 -0.012 0.000 0.931 64 K CB -0.150 32.344 32.500 -0.009 0.000 0.714 64 K HN 0.143 nan 8.250 nan 0.000 0.440 65 L N 0.884 122.100 121.223 -0.012 0.000 2.083 65 L HA -0.183 4.169 4.340 0.020 0.000 0.209 65 L C 2.325 179.188 176.870 -0.012 0.000 1.083 65 L CA 1.043 55.877 54.840 -0.011 0.000 0.752 65 L CB -0.370 41.683 42.059 -0.010 0.000 0.899 65 L HN 0.205 nan 8.230 nan 0.000 0.433 66 I N -0.471 120.090 120.570 -0.016 0.000 2.179 66 I HA -0.248 3.934 4.170 0.020 0.000 0.242 66 I C 2.516 178.624 176.117 -0.015 0.000 1.088 66 I CA 1.120 62.410 61.300 -0.017 0.000 1.357 66 I CB -0.430 37.557 38.000 -0.023 0.000 1.051 66 I HN 0.309 nan 8.210 nan 0.000 0.409 67 E N 0.974 121.166 120.200 -0.014 0.000 2.160 67 E HA -0.266 4.096 4.350 0.020 0.000 0.195 67 E C 2.003 178.597 176.600 -0.010 0.000 0.991 67 E CA 1.086 57.479 56.400 -0.012 0.000 0.810 67 E CB -0.324 29.369 29.700 -0.011 0.000 0.742 67 E HN 0.483 nan 8.360 nan 0.000 0.466 68 K N 1.297 121.691 120.400 -0.009 0.000 2.288 68 K HA -0.069 4.263 4.320 0.020 0.000 0.201 68 K C 2.087 178.683 176.600 -0.007 0.000 1.048 68 K CA 0.978 57.261 56.287 -0.007 0.000 0.956 68 K CB 0.063 32.559 32.500 -0.007 0.000 0.746 68 K HN 0.066 nan 8.250 nan 0.000 0.461 69 S N 0.323 116.018 115.700 -0.008 0.000 2.440 69 S HA -0.173 4.309 4.470 0.020 0.000 0.238 69 S C 1.089 175.685 174.600 -0.007 0.000 1.010 69 S CA 1.133 59.329 58.200 -0.008 0.000 0.972 69 S CB -0.871 62.324 63.200 -0.009 0.000 0.774 69 S HN 0.530 nan 8.310 nan 0.000 0.501 70 R N 0.172 120.668 120.500 -0.007 0.000 3.264 70 R HA -0.029 4.323 4.340 0.020 0.000 0.251 70 R C 1.600 177.897 176.300 -0.006 0.000 0.971 70 R CA 1.246 57.343 56.100 -0.006 0.000 0.658 70 R CB -3.077 27.220 30.300 -0.005 0.000 1.095 70 R HN 2.241 nan 8.270 nan 0.000 0.443 71 G N -1.721 107.076 108.800 -0.007 0.000 2.189 71 G HA2 -0.323 3.649 3.960 0.020 0.000 0.267 71 G HA3 -0.323 3.649 3.960 0.020 0.000 0.267 71 G C 0.183 175.079 174.900 -0.006 0.000 0.975 71 G CA 1.185 46.281 45.100 -0.006 0.000 0.644 71 G HN 1.557 nan 8.290 nan 0.000 0.537 72 K N -0.165 120.231 120.400 -0.007 0.000 2.535 72 K HA 0.654 4.986 4.320 0.020 0.000 0.253 72 K C -1.176 175.419 176.600 -0.008 0.000 0.953 72 K CA -1.065 55.218 56.287 -0.007 0.000 0.863 72 K CB 0.816 33.312 32.500 -0.006 0.000 1.111 72 K HN 0.158 nan 8.250 nan 0.000 0.431 73 L N 4.350 125.568 121.223 -0.009 0.000 2.324 73 L HA 0.347 4.699 4.340 0.020 0.000 0.274 73 L C -1.098 175.765 176.870 -0.011 0.000 1.012 73 L CA -0.259 54.574 54.840 -0.010 0.000 0.859 73 L CB 1.397 43.449 42.059 -0.012 0.000 1.224 73 L HN 0.613 nan 8.230 nan 0.000 0.429 74 Q N 4.326 124.120 119.800 -0.010 0.000 2.331 74 Q HA 0.600 4.952 4.340 0.020 0.000 0.257 74 Q C -1.699 174.294 176.000 -0.011 0.000 0.957 74 Q CA 0.053 55.850 55.803 -0.010 0.000 0.923 74 Q CB 0.946 29.679 28.738 -0.008 0.000 1.212 74 Q HN 0.721 nan 8.270 nan 0.000 0.443 75 L N 3.490 124.705 121.223 -0.013 0.000 2.331 75 L HA 0.723 5.074 4.340 0.020 0.000 0.275 75 L C -0.715 176.146 176.870 -0.014 0.000 1.022 75 L CA -1.359 53.473 54.840 -0.014 0.000 0.812 75 L CB 1.984 44.032 42.059 -0.017 0.000 1.257 75 L HN 0.349 nan 8.230 nan 0.000 0.435 76 V N 2.636 122.544 119.914 -0.010 0.000 2.540 76 V HA 0.552 4.684 4.120 0.020 0.000 0.302 76 V C -0.291 175.799 176.094 -0.008 0.000 1.035 76 V CA -0.617 61.677 62.300 -0.010 0.000 0.873 76 V CB 2.353 34.173 31.823 -0.006 0.000 0.992 76 V HN 0.436 nan 8.190 nan 0.000 0.428 77 V N 4.953 124.859 119.914 -0.013 0.000 2.709 77 V HA 0.446 4.578 4.120 0.020 0.000 0.308 77 V C -0.275 175.815 176.094 -0.007 0.000 1.062 77 V CA -0.738 61.555 62.300 -0.012 0.000 0.901 77 V CB 2.171 33.974 31.823 -0.034 0.000 1.003 77 V HN 0.796 nan 8.190 nan 0.000 0.425 78 L N 6.224 127.450 121.223 0.005 0.000 2.418 78 L HA 0.433 4.785 4.340 0.020 0.000 0.274 78 L C 0.039 176.913 176.870 0.007 0.000 1.135 78 L CA 0.457 55.302 54.840 0.008 0.000 0.870 78 L CB -0.208 41.861 42.059 0.016 0.000 1.154 78 L HN 0.644 nan 8.230 nan 0.000 0.462 79 R N 0.000 120.503 120.500 0.005 0.000 2.786 79 R HA 0.000 4.352 4.340 0.020 0.000 0.208 79 R CA 0.000 56.106 56.100 0.010 0.000 0.921 79 R CB 0.000 30.301 30.300 0.002 0.000 0.687 79 R HN 0.000 nan 8.270 nan 0.000 0.535