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 2hgj_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MPKMKTHKGA KKRVKITASG KVVAMKTGKR HLNWQKSGKE IRQKGRKFVL DATA SEQUENCE AKPEAERIKL LLPY 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 P HA 0.052 nan 4.420 nan 0.000 0.250 2 P C 0.502 177.810 177.300 0.013 0.000 1.239 2 P CA 0.858 63.966 63.100 0.014 0.000 0.756 2 P CB 0.350 32.062 31.700 0.019 0.000 1.013 3 K N -1.272 119.131 120.400 0.004 0.000 2.086 3 K HA -0.233 4.087 4.320 -0.000 0.000 0.169 3 K C -0.152 176.446 176.600 -0.004 0.000 1.526 3 K CA 1.645 57.928 56.287 -0.006 0.000 0.602 3 K CB -0.770 31.729 32.500 -0.002 0.000 0.605 3 K HN 0.070 nan 8.250 nan 0.000 0.921 4 M N 0.362 119.955 119.600 -0.011 0.000 2.495 4 M HA 0.091 4.571 4.480 -0.000 0.000 0.171 4 M C -1.714 174.559 176.300 -0.044 0.000 0.864 4 M CA 0.266 55.571 55.300 0.008 0.000 0.720 4 M CB 0.189 32.793 32.600 0.006 0.000 2.478 4 M HN 0.576 nan 8.290 nan 0.000 0.427 5 K N 0.595 121.029 120.400 0.056 0.000 2.572 5 K HA -0.035 4.285 4.320 -0.000 0.000 0.273 5 K C 0.142 176.733 176.600 -0.015 0.000 0.990 5 K CA 1.054 57.380 56.287 0.065 0.000 1.097 5 K CB 0.064 32.636 32.500 0.119 0.000 0.819 5 K HN 0.674 nan 8.250 nan 0.000 0.482 6 T N 3.295 117.835 114.554 -0.024 0.000 3.416 6 T HA 0.029 4.379 4.350 -0.000 0.000 0.247 6 T C 0.833 175.539 174.700 0.011 0.000 0.973 6 T CA 0.045 62.104 62.100 -0.068 0.000 1.166 6 T CB -0.761 68.094 68.868 -0.021 0.000 1.040 6 T HN 0.673 nan 8.240 nan 0.000 0.746 7 H N 2.043 121.063 119.070 -0.083 0.000 2.414 7 H HA -0.199 4.357 4.556 -0.000 0.000 0.290 7 H C 2.075 177.357 175.328 -0.077 0.000 1.125 7 H CA 1.286 57.251 56.048 -0.139 0.000 1.207 7 H CB 0.207 29.893 29.762 -0.126 0.000 1.356 7 H HN 0.426 nan 8.280 nan 0.000 0.494 8 K N 0.311 120.750 120.400 0.065 0.000 2.155 8 K HA -0.175 4.145 4.320 -0.000 0.000 0.230 8 K C 2.492 179.128 176.600 0.059 0.000 0.880 8 K CA 1.249 57.563 56.287 0.044 0.000 1.043 8 K CB -1.362 31.148 32.500 0.017 0.000 0.619 8 K HN 0.443 nan 8.250 nan 0.000 0.681 9 G N 1.008 109.842 108.800 0.058 0.000 2.507 9 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 9 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 9 G C 1.676 176.642 174.900 0.110 0.000 1.119 9 G CA 2.068 47.212 45.100 0.074 0.000 0.751 9 G HN 0.529 nan 8.290 nan 0.000 0.574 10 A N 1.618 124.512 122.820 0.124 0.000 1.870 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 10 A C 2.308 180.114 177.584 0.369 0.000 1.224 10 A CA 2.854 55.031 52.037 0.233 0.000 0.650 10 A CB -0.483 18.537 19.000 0.033 0.000 0.836 10 A HN 0.492 nan 8.150 nan 0.000 0.454 11 K N -0.070 120.467 120.400 0.229 0.000 2.186 11 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 11 K C 1.101 177.791 176.600 0.151 0.000 1.052 11 K CA 1.042 57.494 56.287 0.275 0.000 0.965 11 K CB -0.129 32.455 32.500 0.140 0.000 0.746 11 K HN 0.335 nan 8.250 nan 0.000 0.457 12 K N 2.537 123.001 120.400 0.106 0.000 2.079 12 K HA 0.026 4.346 4.320 -0.000 0.000 0.255 12 K C -0.625 176.019 176.600 0.074 0.000 1.114 12 K CA 0.036 56.369 56.287 0.076 0.000 1.056 12 K CB -0.271 32.268 32.500 0.065 0.000 1.176 12 K HN 0.198 nan 8.250 nan 0.000 0.353 13 R N 0.194 120.731 120.500 0.062 0.000 3.603 13 R HA -0.303 4.037 4.340 -0.000 0.000 0.560 13 R C -0.280 176.042 176.300 0.037 0.000 0.241 13 R CA 1.076 57.197 56.100 0.034 0.000 1.735 13 R CB -1.708 28.607 30.300 0.024 0.000 0.912 13 R HN 0.391 nan 8.270 nan 0.000 0.603 14 V N -0.278 119.639 119.914 0.005 0.000 4.056 14 V HA -0.231 3.889 4.120 -0.000 0.000 0.459 14 V C -0.200 175.869 176.094 -0.042 0.000 0.682 14 V CA 1.612 63.903 62.300 -0.015 0.000 1.872 14 V CB -1.103 30.742 31.823 0.037 0.000 2.268 14 V HN 0.602 nan 8.190 nan 0.000 0.494 15 K N 3.279 123.606 120.400 -0.122 0.000 2.508 15 K HA 0.856 5.176 4.320 -0.000 0.000 0.260 15 K C -0.725 175.759 176.600 -0.193 0.000 0.949 15 K CA -1.152 55.057 56.287 -0.130 0.000 0.834 15 K CB 2.344 34.761 32.500 -0.138 0.000 1.365 15 K HN 0.581 nan 8.250 nan 0.000 0.437 16 I N 0.330 120.817 120.570 -0.138 0.000 2.304 16 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 16 I C 0.230 176.290 176.117 -0.095 0.000 1.018 16 I CA -0.587 60.640 61.300 -0.123 0.000 1.260 16 I CB 0.870 38.841 38.000 -0.049 0.000 1.390 16 I HN 0.442 nan 8.210 nan 0.000 0.475 17 T N 2.443 116.939 114.554 -0.096 0.000 2.727 17 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 17 T C 0.974 175.655 174.700 -0.032 0.000 0.915 17 T CA -0.528 61.536 62.100 -0.060 0.000 1.066 17 T CB 0.989 69.829 68.868 -0.048 0.000 0.891 17 T HN 0.806 nan 8.240 nan 0.000 0.516 18 A N 3.404 126.210 122.820 -0.023 0.000 2.004 18 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 18 A C 1.937 179.525 177.584 0.006 0.000 1.442 18 A CA 0.399 52.433 52.037 -0.005 0.000 1.450 18 A CB -1.249 17.748 19.000 -0.005 0.000 0.749 18 A HN 1.053 nan 8.150 nan 0.000 0.591 19 S N -2.462 113.244 115.700 0.011 0.000 2.497 19 S HA 0.451 4.921 4.470 -0.000 0.000 0.221 19 S C 1.213 175.838 174.600 0.041 0.000 1.037 19 S CA 0.758 58.971 58.200 0.022 0.000 0.920 19 S CB 0.280 63.492 63.200 0.019 0.000 0.800 19 S HN 1.730 nan 8.310 nan 0.000 0.505 20 G N 0.408 109.241 108.800 0.055 0.000 2.240 20 G HA2 0.016 3.976 3.960 -0.000 0.000 0.181 20 G HA3 0.016 3.976 3.960 -0.000 0.000 0.181 20 G C -0.366 174.639 174.900 0.176 0.000 1.028 20 G CA -0.514 44.643 45.100 0.094 0.000 0.760 20 G HN 0.471 nan 8.290 nan 0.000 0.508 21 K N -0.842 119.623 120.400 0.110 0.000 2.466 21 K HA 0.858 5.178 4.320 -0.000 0.000 0.260 21 K C -0.999 175.336 176.600 -0.442 0.000 1.011 21 K CA -0.896 55.474 56.287 0.137 0.000 0.871 21 K CB 3.143 35.805 32.500 0.270 0.000 1.404 21 K HN 0.103 nan 8.250 nan 0.000 0.450 22 V N 0.762 119.668 119.914 -1.680 0.000 3.147 22 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 22 V C -1.135 174.077 176.094 -1.470 0.000 1.209 22 V CA -0.787 60.769 62.300 -1.240 0.000 1.023 22 V CB 2.387 33.801 31.823 -0.681 0.000 1.059 22 V HN 0.527 nan 8.190 nan 0.000 0.435 23 V N 0.420 119.980 119.914 -0.589 0.000 3.202 23 V HA 1.004 5.124 4.120 -0.000 0.000 0.306 23 V C -0.646 175.374 176.094 -0.123 0.000 1.283 23 V CA -0.124 61.999 62.300 -0.295 0.000 1.065 23 V CB 2.365 34.079 31.823 -0.181 0.000 1.079 23 V HN 1.241 nan 8.190 nan 0.000 0.448 24 A N 1.508 124.310 122.820 -0.029 0.000 2.556 24 A HA 0.840 5.160 4.320 -0.000 0.000 0.294 24 A C -0.600 176.989 177.584 0.007 0.000 1.091 24 A CA -0.781 51.255 52.037 -0.002 0.000 0.704 24 A CB 1.607 20.626 19.000 0.031 0.000 1.300 24 A HN 0.684 nan 8.150 nan 0.000 0.406 25 M N 1.681 121.284 119.600 0.004 0.000 2.199 25 M HA -0.059 4.421 4.480 -0.000 0.000 0.346 25 M C 1.486 177.796 176.300 0.018 0.000 1.120 25 M CA 0.657 55.959 55.300 0.003 0.000 0.932 25 M CB -0.401 32.200 32.600 0.003 0.000 1.724 25 M HN 0.956 nan 8.290 nan 0.000 0.465 26 K N 1.200 121.605 120.400 0.009 0.000 2.090 26 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 26 K C 1.007 177.624 176.600 0.029 0.000 1.055 26 K CA 2.572 58.867 56.287 0.014 0.000 0.941 26 K CB -0.261 32.234 32.500 -0.008 0.000 0.722 26 K HN 0.939 nan 8.250 nan 0.000 0.458 27 T N -1.194 113.380 114.554 0.034 0.000 4.700 27 T HA -0.215 4.135 4.350 -0.000 0.000 0.326 27 T C 1.001 175.745 174.700 0.073 0.000 0.923 27 T CA 1.318 63.460 62.100 0.069 0.000 2.025 27 T CB -1.660 67.255 68.868 0.078 0.000 2.058 27 T HN 0.602 nan 8.240 nan 0.000 0.896 28 G N -0.064 108.758 108.800 0.036 0.000 2.475 28 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 28 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 28 G C 1.278 176.217 174.900 0.065 0.000 1.125 28 G CA 1.525 46.646 45.100 0.034 0.000 0.755 28 G HN 0.674 nan 8.290 nan 0.000 0.565 29 K N -2.240 118.197 120.400 0.063 0.000 3.001 29 K HA 0.189 4.509 4.320 -0.000 0.000 0.241 29 K C 0.699 177.542 176.600 0.406 0.000 2.102 29 K CA -0.778 55.627 56.287 0.197 0.000 1.314 29 K CB 0.590 33.008 32.500 -0.136 0.000 2.395 29 K HN 0.035 nan 8.250 nan 0.000 0.470 30 R N 1.697 122.088 120.500 -0.181 0.000 2.515 30 R HA -0.259 4.081 4.340 -0.000 0.000 0.276 30 R C -0.720 176.069 176.300 0.815 0.000 0.941 30 R CA 1.457 57.514 56.100 -0.073 0.000 0.977 30 R CB -0.341 29.911 30.300 -0.079 0.000 0.838 30 R HN 0.507 nan 8.270 nan 0.000 0.409 31 H N 0.910 120.518 119.070 0.896 0.000 2.702 31 H HA -0.209 4.347 4.556 -0.000 0.000 0.328 31 H C -0.391 175.141 175.328 0.340 0.000 1.111 31 H CA 1.391 57.792 56.048 0.588 0.000 1.109 31 H CB -0.736 29.181 29.762 0.258 0.000 1.606 31 H HN 0.449 nan 8.280 nan 0.000 0.399 32 L N -0.281 120.828 121.223 -0.190 0.000 1.612 32 L HA 0.082 4.422 4.340 -0.000 0.000 0.080 32 L C 1.229 177.566 176.870 -0.888 0.000 1.593 32 L CA -0.065 54.434 54.840 -0.568 0.000 1.042 32 L CB -0.413 41.359 42.059 -0.478 0.000 2.020 32 L HN 0.262 nan 8.230 nan 0.000 0.430 33 N N -0.453 117.315 118.700 -1.553 0.000 1.785 33 N HA 0.140 4.880 4.740 -0.000 0.000 0.230 33 N C -0.573 174.438 175.510 -0.833 0.000 1.188 33 N CA 0.691 53.162 53.050 -0.964 0.000 0.977 33 N CB -0.161 37.871 38.487 -0.758 0.000 1.309 33 N HN 0.581 nan 8.380 nan 0.000 0.396 34 W N -0.851 120.445 121.300 -0.006 0.000 2.056 34 W HA -0.104 4.556 4.660 -0.000 0.000 0.326 34 W C 0.351 176.871 176.519 0.002 0.000 1.290 34 W CA -0.529 56.818 57.345 0.002 0.000 0.526 34 W CB -1.916 27.550 29.460 0.009 0.000 2.380 34 W HN 0.268 nan 8.180 nan 0.000 1.022 35 Q N 1.105 121.026 119.800 0.202 0.000 2.561 35 Q HA -0.085 4.255 4.340 -0.000 0.000 0.217 35 Q C 1.964 178.048 176.000 0.140 0.000 0.980 35 Q CA 1.411 57.285 55.803 0.119 0.000 0.927 35 Q CB -0.105 28.676 28.738 0.071 0.000 0.980 35 Q HN 0.214 nan 8.270 nan 0.000 0.525 36 K N -0.193 120.341 120.400 0.225 0.000 2.200 36 K HA -0.299 4.021 4.320 -0.000 0.000 0.232 36 K C 1.045 177.696 176.600 0.085 0.000 0.841 36 K CA 2.322 58.710 56.287 0.168 0.000 1.002 36 K CB -0.532 32.058 32.500 0.151 0.000 0.576 36 K HN 0.468 nan 8.250 nan 0.000 0.748 37 S N -6.251 109.485 115.700 0.059 0.000 7.415 37 S HA 0.058 4.528 4.470 -0.000 0.000 0.041 37 S C 0.542 175.147 174.600 0.008 0.000 1.551 37 S CA -0.006 58.214 58.200 0.033 0.000 0.906 37 S CB -1.246 61.970 63.200 0.027 0.000 0.710 37 S HN 0.772 nan 8.310 nan 0.000 0.538 38 G N 1.014 109.811 108.800 -0.006 0.000 3.195 38 G HA2 0.638 4.598 3.960 -0.000 0.000 0.217 38 G HA3 0.638 4.598 3.960 -0.000 0.000 0.217 38 G C 0.191 175.071 174.900 -0.033 0.000 1.166 38 G CA 0.904 45.993 45.100 -0.019 0.000 0.812 38 G HN 1.093 nan 8.290 nan 0.000 0.617 39 K N -0.225 120.158 120.400 -0.029 0.000 3.768 39 K HA -0.450 3.870 4.320 -0.000 0.000 0.283 39 K C 2.024 178.594 176.600 -0.050 0.000 0.739 39 K CA 3.313 59.581 56.287 -0.032 0.000 1.134 39 K CB -1.258 31.228 32.500 -0.023 0.000 1.239 39 K HN 0.660 nan 8.250 nan 0.000 0.670 40 E N 0.701 120.867 120.200 -0.057 0.000 2.085 40 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 40 E C 2.043 178.563 176.600 -0.132 0.000 0.994 40 E CA 1.702 58.050 56.400 -0.086 0.000 0.801 40 E CB -0.342 29.308 29.700 -0.083 0.000 0.743 40 E HN 0.495 nan 8.360 nan 0.000 0.453 41 I N 1.351 121.841 120.570 -0.134 0.000 2.908 41 I HA -0.200 3.970 4.170 -0.000 0.000 0.271 41 I C 2.065 178.104 176.117 -0.129 0.000 1.275 41 I CA 1.002 62.202 61.300 -0.166 0.000 1.446 41 I CB -0.864 37.070 38.000 -0.111 0.000 1.092 41 I HN 0.040 nan 8.210 nan 0.000 0.482 42 R N 1.294 121.736 120.500 -0.096 0.000 2.241 42 R HA -0.123 4.217 4.340 -0.000 0.000 0.224 42 R C 0.674 176.929 176.300 -0.075 0.000 1.101 42 R CA 0.680 56.737 56.100 -0.071 0.000 0.995 42 R CB -0.288 29.980 30.300 -0.053 0.000 0.870 42 R HN 0.307 nan 8.270 nan 0.000 0.463 43 Q N -0.072 119.666 119.800 -0.102 0.000 2.844 43 Q HA 0.110 4.450 4.340 -0.000 0.000 0.235 43 Q C -0.124 175.821 176.000 -0.090 0.000 1.336 43 Q CA 0.311 56.059 55.803 -0.092 0.000 1.026 43 Q CB 1.003 29.678 28.738 -0.105 0.000 1.513 43 Q HN -0.121 nan 8.270 nan 0.000 0.577 44 K N -0.562 119.799 120.400 -0.065 0.000 2.562 44 K HA 0.273 4.593 4.320 -0.000 0.000 0.201 44 K C 0.687 177.266 176.600 -0.035 0.000 1.131 44 K CA 0.218 56.473 56.287 -0.053 0.000 1.059 44 K CB 0.395 32.859 32.500 -0.059 0.000 0.913 44 K HN 0.444 nan 8.250 nan 0.000 0.563 45 G N 0.773 109.556 108.800 -0.028 0.000 2.597 45 G HA2 0.110 4.070 3.960 -0.000 0.000 0.194 45 G HA3 0.110 4.070 3.960 -0.000 0.000 0.194 45 G C -0.171 174.721 174.900 -0.014 0.000 1.625 45 G CA -0.083 45.005 45.100 -0.020 0.000 1.050 45 G HN 0.333 nan 8.290 nan 0.000 0.531 46 R N -1.311 119.186 120.500 -0.005 0.000 3.003 46 R HA 0.666 5.006 4.340 -0.000 0.000 0.251 46 R C -1.091 175.224 176.300 0.026 0.000 1.265 46 R CA -0.917 55.185 56.100 0.003 0.000 1.026 46 R CB 1.395 31.688 30.300 -0.011 0.000 1.307 46 R HN 0.683 nan 8.270 nan 0.000 0.475 47 K N -0.176 120.252 120.400 0.046 0.000 2.556 47 K HA 0.496 4.816 4.320 -0.000 0.000 0.274 47 K C -1.767 174.947 176.600 0.191 0.000 0.966 47 K CA -0.851 55.494 56.287 0.097 0.000 0.865 47 K CB 2.391 34.942 32.500 0.085 0.000 1.444 47 K HN 0.534 nan 8.250 nan 0.000 0.433 48 F N 1.863 121.815 119.950 0.003 0.000 2.579 48 F HA 0.343 4.870 4.527 -0.000 0.000 0.325 48 F C -1.185 174.619 175.800 0.006 0.000 1.162 48 F CA -1.145 56.859 58.000 0.006 0.000 0.946 48 F CB 1.907 40.909 39.000 0.004 0.000 1.211 48 F HN 0.216 nan 8.300 nan 0.000 0.447 49 V N 7.317 127.235 119.914 0.006 0.000 2.368 49 V HA 0.162 4.282 4.120 -0.000 0.000 0.266 49 V C 0.352 176.181 176.094 -0.442 0.000 1.045 49 V CA -0.302 61.900 62.300 -0.164 0.000 0.899 49 V CB 0.999 32.811 31.823 -0.018 0.000 1.006 49 V HN 0.673 nan 8.190 nan 0.000 0.470 50 L N 5.621 126.601 121.223 -0.405 0.000 2.506 50 L HA 0.671 5.011 4.340 -0.000 0.000 0.199 50 L C 1.338 178.077 176.870 -0.218 0.000 1.178 50 L CA 1.434 56.035 54.840 -0.399 0.000 0.868 50 L CB 0.352 42.243 42.059 -0.279 0.000 1.451 50 L HN 0.903 nan 8.230 nan 0.000 0.526 51 A N -0.630 122.097 122.820 -0.156 0.000 5.218 51 A HA -0.453 3.867 4.320 -0.000 0.000 0.318 51 A C 1.672 179.213 177.584 -0.073 0.000 1.887 51 A CA 1.981 53.966 52.037 -0.087 0.000 0.712 51 A CB -2.015 16.945 19.000 -0.066 0.000 1.343 51 A HN 0.936 nan 8.150 nan 0.000 0.377 52 K N 0.120 120.492 120.400 -0.046 0.000 2.248 52 K HA -0.279 4.041 4.320 -0.000 0.000 0.216 52 K C -0.817 175.789 176.600 0.009 0.000 0.902 52 K CA 3.054 59.333 56.287 -0.014 0.000 0.975 52 K CB -1.337 31.160 32.500 -0.004 0.000 1.016 52 K HN 0.716 nan 8.250 nan 0.000 0.508 53 P HA -0.204 nan 4.420 nan 0.000 0.225 53 P C -0.178 177.191 177.300 0.115 0.000 1.138 53 P CA 1.608 64.777 63.100 0.116 0.000 0.784 53 P CB -0.069 31.712 31.700 0.136 0.000 0.753 54 E N -0.445 119.790 120.200 0.058 0.000 2.166 54 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 54 E C 2.269 178.899 176.600 0.050 0.000 0.967 54 E CA 0.937 57.370 56.400 0.055 0.000 0.840 54 E CB -0.978 28.740 29.700 0.030 0.000 0.795 54 E HN 0.174 nan 8.360 nan 0.000 0.470 55 A N 1.599 124.443 122.820 0.040 0.000 1.821 55 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 55 A C 1.878 179.490 177.584 0.047 0.000 1.216 55 A CA 1.885 53.942 52.037 0.034 0.000 0.615 55 A CB -0.895 18.121 19.000 0.027 0.000 0.862 55 A HN 0.148 nan 8.150 nan 0.000 0.450 56 E N -0.053 120.182 120.200 0.057 0.000 2.196 56 E HA -0.333 4.017 4.350 -0.000 0.000 0.222 56 E C 1.843 178.488 176.600 0.074 0.000 1.072 56 E CA 2.043 58.485 56.400 0.070 0.000 0.902 56 E CB -0.603 29.157 29.700 0.100 0.000 0.780 56 E HN 0.688 nan 8.360 nan 0.000 0.467 57 R N 0.619 121.172 120.500 0.087 0.000 2.292 57 R HA -0.233 4.107 4.340 -0.000 0.000 0.216 57 R C 2.300 178.638 176.300 0.064 0.000 1.071 57 R CA 2.640 58.791 56.100 0.085 0.000 0.838 57 R CB -0.713 29.641 30.300 0.089 0.000 0.800 57 R HN 0.319 nan 8.270 nan 0.000 0.434 58 I N 0.253 120.853 120.570 0.051 0.000 2.502 58 I HA -0.211 3.959 4.170 -0.000 0.000 0.258 58 I C 1.827 177.966 176.117 0.037 0.000 1.172 58 I CA 1.359 62.684 61.300 0.041 0.000 1.430 58 I CB -0.709 37.310 38.000 0.031 0.000 1.086 58 I HN 0.199 nan 8.210 nan 0.000 0.440 59 K N 1.297 121.719 120.400 0.037 0.000 1.987 59 K HA -0.145 4.175 4.320 -0.000 0.000 0.216 59 K C 2.275 178.897 176.600 0.037 0.000 1.051 59 K CA 2.226 58.529 56.287 0.026 0.000 0.942 59 K CB -0.958 31.558 32.500 0.027 0.000 0.722 59 K HN 0.526 nan 8.250 nan 0.000 0.444 60 L N 1.007 122.266 121.223 0.059 0.000 2.179 60 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 60 L C 2.054 178.977 176.870 0.090 0.000 1.096 60 L CA 0.614 55.505 54.840 0.085 0.000 0.779 60 L CB -0.157 41.973 42.059 0.118 0.000 0.922 60 L HN 0.114 nan 8.230 nan 0.000 0.443 61 L N 0.700 121.967 121.223 0.073 0.000 2.787 61 L HA -0.240 4.100 4.340 -0.000 0.000 0.242 61 L C 2.141 179.046 176.870 0.059 0.000 1.193 61 L CA 0.323 55.202 54.840 0.065 0.000 0.837 61 L CB -0.255 41.834 42.059 0.051 0.000 0.981 61 L HN 0.510 nan 8.230 nan 0.000 0.460 62 L N 0.620 121.880 121.223 0.062 0.000 2.109 62 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 62 L C -0.557 176.349 176.870 0.061 0.000 1.086 62 L CA 1.863 56.735 54.840 0.053 0.000 0.760 62 L CB -1.521 40.568 42.059 0.050 0.000 0.910 62 L HN 0.322 nan 8.230 nan 0.000 0.437 63 P HA 0.042 nan 4.420 nan 0.000 0.502 63 P C 0.352 177.747 177.300 0.158 0.000 0.709 63 P CA -0.279 62.883 63.100 0.103 0.000 2.346 63 P CB 0.722 32.477 31.700 0.092 0.000 1.100 64 Y N 0.000 120.305 120.300 0.009 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 64 Y CB 0.000 38.465 38.460 0.007 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758