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 3i8f_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 0.539 120.942 120.400 0.005 0.000 2.476 3 K HA 0.052 4.372 4.320 0.000 0.000 0.273 3 K C 1.024 177.628 176.600 0.007 0.000 1.056 3 K CA 0.474 56.764 56.287 0.005 0.000 1.150 3 K CB -0.088 32.412 32.500 -0.000 0.000 0.838 3 K HN 0.211 nan 8.250 nan 0.000 0.486 4 M N 2.571 122.177 119.600 0.011 0.000 2.061 4 M HA 0.031 4.511 4.480 0.000 0.000 0.266 4 M C 0.180 176.489 176.300 0.016 0.000 1.284 4 M CA 0.924 56.234 55.300 0.017 0.000 1.112 4 M CB 0.256 32.870 32.600 0.023 0.000 1.365 4 M HN 0.374 nan 8.290 nan 0.000 0.453 5 K N -0.071 120.344 120.400 0.026 0.000 2.507 5 K HA 0.218 4.538 4.320 0.000 0.000 0.252 5 K C 0.787 177.418 176.600 0.051 0.000 0.943 5 K CA -0.308 55.995 56.287 0.027 0.000 0.808 5 K CB 1.699 34.213 32.500 0.022 0.000 1.142 5 K HN 0.760 nan 8.250 nan 0.000 0.426 6 T N -0.608 113.970 114.554 0.040 0.000 2.680 6 T HA -0.287 4.063 4.350 0.000 0.000 0.268 6 T C 0.571 175.357 174.700 0.143 0.000 1.033 6 T CA 1.402 63.538 62.100 0.061 0.000 1.152 6 T CB -0.424 68.460 68.868 0.027 0.000 0.859 6 T HN 0.875 nan 8.240 nan 0.000 0.452 7 H N 0.793 119.861 119.070 -0.004 0.000 3.371 7 H HA -0.094 4.462 4.556 0.000 0.000 0.368 7 H C 0.345 175.671 175.328 -0.004 0.000 1.178 7 H CA 0.420 56.466 56.048 -0.002 0.000 1.191 7 H CB -0.930 28.832 29.762 0.000 0.000 1.547 7 H HN 0.259 nan 8.280 nan 0.000 0.411 8 K N 1.915 122.240 120.400 -0.124 0.000 2.211 8 K HA -0.068 4.252 4.320 0.000 0.000 0.204 8 K C 2.206 178.775 176.600 -0.053 0.000 1.047 8 K CA 1.099 57.345 56.287 -0.069 0.000 0.935 8 K CB -0.423 32.029 32.500 -0.080 0.000 0.728 8 K HN 0.636 nan 8.250 nan 0.000 0.452 9 G N 1.295 110.000 108.800 -0.159 0.000 2.442 9 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 9 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 9 G C 1.697 176.678 174.900 0.134 0.000 1.141 9 G CA 1.226 46.319 45.100 -0.012 0.000 0.763 9 G HN 0.412 nan 8.290 nan 0.000 0.554 10 A N 0.543 123.532 122.820 0.280 0.000 1.874 10 A HA 0.137 4.457 4.320 0.000 0.000 0.214 10 A C 2.152 179.784 177.584 0.080 0.000 1.189 10 A CA 1.828 53.958 52.037 0.155 0.000 0.615 10 A CB -0.388 18.690 19.000 0.130 0.000 0.830 10 A HN 0.355 nan 8.150 nan 0.000 0.443 11 K N 0.056 120.503 120.400 0.078 0.000 2.442 11 K HA -0.133 4.188 4.320 0.000 0.000 0.200 11 K C 1.085 177.698 176.600 0.021 0.000 1.045 11 K CA 1.445 57.754 56.287 0.037 0.000 0.937 11 K CB -0.103 32.412 32.500 0.025 0.000 0.757 11 K HN 0.445 nan 8.250 nan 0.000 0.474 12 K N -0.589 119.825 120.400 0.023 0.000 2.358 12 K HA 0.120 4.440 4.320 0.000 0.000 0.197 12 K C 1.026 177.634 176.600 0.014 0.000 1.025 12 K CA -0.024 56.271 56.287 0.013 0.000 1.104 12 K CB 0.622 33.126 32.500 0.006 0.000 0.855 12 K HN 0.078 nan 8.250 nan 0.000 0.531 13 R N -0.209 120.302 120.500 0.018 0.000 2.513 13 R HA 0.199 4.539 4.340 0.000 0.000 0.245 13 R C -0.041 176.255 176.300 -0.006 0.000 0.908 13 R CA 0.106 56.212 56.100 0.011 0.000 1.023 13 R CB 1.251 31.563 30.300 0.019 0.000 1.338 13 R HN -0.131 nan 8.270 nan 0.000 0.575 14 V N 0.766 120.675 119.914 -0.008 0.000 3.181 14 V HA 0.406 4.526 4.120 0.000 0.000 0.308 14 V C -1.139 174.944 176.094 -0.019 0.000 1.214 14 V CA -1.083 61.198 62.300 -0.030 0.000 1.053 14 V CB 2.853 34.648 31.823 -0.047 0.000 1.069 14 V HN -0.035 nan 8.190 nan 0.000 0.441 15 K N 1.173 121.555 120.400 -0.030 0.000 2.468 15 K HA 0.692 5.012 4.320 0.000 0.000 0.252 15 K C -1.797 174.791 176.600 -0.020 0.000 0.932 15 K CA -0.608 55.671 56.287 -0.014 0.000 0.794 15 K CB 2.012 34.506 32.500 -0.010 0.000 1.241 15 K HN 0.661 nan 8.250 nan 0.000 0.428 16 I N 3.922 124.492 120.570 0.000 0.000 2.331 16 I HA 0.142 4.312 4.170 0.000 0.000 0.292 16 I C 0.665 176.783 176.117 0.002 0.000 0.998 16 I CA -0.617 60.681 61.300 -0.002 0.000 1.267 16 I CB 1.688 39.700 38.000 0.020 0.000 1.386 16 I HN 0.737 nan 8.210 nan 0.000 0.476 17 T N 2.700 117.248 114.554 -0.010 0.000 2.868 17 T HA 0.357 4.707 4.350 0.000 0.000 0.292 17 T C 1.313 176.011 174.700 -0.003 0.000 1.028 17 T CA -0.146 61.950 62.100 -0.006 0.000 1.059 17 T CB 1.634 70.495 68.868 -0.011 0.000 0.991 17 T HN 0.666 nan 8.240 nan 0.000 0.531 18 A N 2.271 125.091 122.820 0.001 0.000 1.870 18 A HA -0.198 4.122 4.320 0.000 0.000 0.219 18 A C 2.761 180.339 177.584 -0.011 0.000 1.224 18 A CA 3.509 55.547 52.037 0.001 0.000 0.650 18 A CB -1.844 17.157 19.000 0.002 0.000 0.836 18 A HN 1.497 nan 8.150 nan 0.000 0.454 19 S N -1.622 114.070 115.700 -0.012 0.000 2.374 19 S HA 0.159 4.629 4.470 0.000 0.000 0.227 19 S C 1.586 176.170 174.600 -0.027 0.000 1.037 19 S CA 2.270 60.459 58.200 -0.018 0.000 1.024 19 S CB -0.533 62.658 63.200 -0.014 0.000 0.861 19 S HN 2.181 nan 8.310 nan 0.000 0.456 20 G N 0.032 108.816 108.800 -0.026 0.000 2.559 20 G HA2 -0.052 3.908 3.960 0.000 0.000 0.202 20 G HA3 -0.052 3.908 3.960 0.000 0.000 0.202 20 G C -0.200 174.680 174.900 -0.033 0.000 0.992 20 G CA -0.273 44.806 45.100 -0.034 0.000 0.764 20 G HN 0.566 nan 8.290 nan 0.000 0.525 21 K N 0.786 121.168 120.400 -0.030 0.000 2.414 21 K HA 0.458 4.778 4.320 0.000 0.000 0.272 21 K C 0.371 176.940 176.600 -0.051 0.000 0.993 21 K CA -0.162 56.102 56.287 -0.038 0.000 0.964 21 K CB 1.698 34.179 32.500 -0.032 0.000 0.925 21 K HN 0.005 nan 8.250 nan 0.000 0.487 22 V N 2.769 122.638 119.914 -0.074 0.000 2.607 22 V HA 0.211 4.331 4.120 0.000 0.000 0.289 22 V C -0.123 175.880 176.094 -0.152 0.000 1.053 22 V CA -0.578 61.663 62.300 -0.098 0.000 0.996 22 V CB 1.548 33.307 31.823 -0.107 0.000 0.995 22 V HN 0.419 nan 8.190 nan 0.000 0.476 23 V N 3.792 123.615 119.914 -0.151 0.000 2.569 23 V HA 0.874 4.994 4.120 0.000 0.000 0.301 23 V C 0.025 176.002 176.094 -0.195 0.000 1.044 23 V CA -0.148 62.039 62.300 -0.187 0.000 0.874 23 V CB 1.564 33.333 31.823 -0.090 0.000 1.002 23 V HN 1.094 nan 8.190 nan 0.000 0.424 24 A N 4.741 127.365 122.820 -0.327 0.000 2.530 24 A HA 0.982 5.302 4.320 0.000 0.000 0.288 24 A C -0.878 176.733 177.584 0.045 0.000 1.172 24 A CA -0.853 51.076 52.037 -0.180 0.000 0.733 24 A CB 1.585 20.454 19.000 -0.218 0.000 1.320 24 A HN 0.660 nan 8.150 nan 0.000 0.419 25 M N 1.312 121.003 119.600 0.152 0.000 2.242 25 M HA 0.286 4.766 4.480 0.000 0.000 0.344 25 M C 0.507 177.029 176.300 0.370 0.000 1.140 25 M CA 0.070 55.503 55.300 0.222 0.000 1.160 25 M CB 0.317 32.978 32.600 0.101 0.000 1.491 25 M HN 0.528 nan 8.290 nan 0.000 0.459 26 K N 0.996 121.512 120.400 0.194 0.000 2.219 26 K HA 0.297 4.617 4.320 0.000 0.000 0.258 26 K C -0.039 176.564 176.600 0.005 0.000 1.008 26 K CA -0.014 56.256 56.287 -0.028 0.000 0.928 26 K CB 0.487 32.911 32.500 -0.127 0.000 0.983 26 K HN 0.878 nan 8.250 nan 0.000 0.484 27 T N -3.094 111.437 114.554 -0.037 0.000 2.948 27 T HA 0.607 4.957 4.350 0.000 0.000 0.285 27 T C 0.950 175.634 174.700 -0.027 0.000 1.019 27 T CA 0.112 62.205 62.100 -0.011 0.000 1.013 27 T CB 1.796 70.670 68.868 0.010 0.000 1.117 27 T HN 0.672 nan 8.240 nan 0.000 0.533 28 G N 0.900 109.693 108.800 -0.012 0.000 2.259 28 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 28 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 28 G C 0.678 175.586 174.900 0.013 0.000 1.001 28 G CA 0.573 45.672 45.100 -0.002 0.000 0.627 28 G HN 1.004 nan 8.290 nan 0.000 0.501 29 K N 0.880 121.284 120.400 0.006 0.000 2.353 29 K HA 0.254 4.574 4.320 0.000 0.000 0.195 29 K C 2.209 178.817 176.600 0.013 0.000 1.031 29 K CA 0.653 56.959 56.287 0.030 0.000 1.079 29 K CB 0.012 32.528 32.500 0.025 0.000 0.857 29 K HN 0.118 nan 8.250 nan 0.000 0.535 30 R N 1.288 121.760 120.500 -0.047 0.000 2.346 30 R HA -0.258 4.082 4.340 0.000 0.000 0.244 30 R C -0.155 175.956 176.300 -0.315 0.000 1.074 30 R CA 2.470 58.476 56.100 -0.157 0.000 0.910 30 R CB -0.515 29.745 30.300 -0.066 0.000 0.970 30 R HN 0.538 nan 8.270 nan 0.000 0.432 31 H N -2.064 117.021 119.070 0.026 0.000 6.183 31 H HA 0.085 4.641 4.556 0.000 0.000 0.873 31 H C 0.353 175.698 175.328 0.028 0.000 1.954 31 H CA -0.024 56.040 56.048 0.026 0.000 1.403 31 H CB -1.087 28.686 29.762 0.020 0.000 4.599 31 H HN 0.130 nan 8.280 nan 0.000 0.694 32 L N -0.321 120.993 121.223 0.152 0.000 2.252 32 L HA -0.228 4.112 4.340 0.000 0.000 0.207 32 L C 0.416 177.345 176.870 0.098 0.000 0.806 32 L CA 1.713 56.619 54.840 0.109 0.000 1.154 32 L CB -0.777 41.350 42.059 0.114 0.000 0.945 32 L HN 0.410 nan 8.230 nan 0.000 0.398 33 N N -2.713 116.064 118.700 0.128 0.000 1.941 33 N HA 0.125 4.865 4.740 0.000 0.000 0.229 33 N C 0.563 176.239 175.510 0.276 0.000 1.397 33 N CA 0.632 53.751 53.050 0.114 0.000 0.824 33 N CB 1.148 39.689 38.487 0.091 0.000 1.083 33 N HN 0.868 nan 8.380 nan 0.000 0.488 34 W N 0.116 121.424 121.300 0.013 0.000 0.270 34 W HA -0.252 4.408 4.660 0.000 0.000 0.214 34 W C 0.657 177.180 176.519 0.006 0.000 0.916 34 W CA 0.798 58.148 57.345 0.008 0.000 0.325 34 W CB -1.687 27.775 29.460 0.004 0.000 1.909 34 W HN 0.070 nan 8.180 nan 0.000 0.984 35 Q N 3.361 123.208 119.800 0.079 0.000 2.515 35 Q HA 0.015 4.355 4.340 0.000 0.000 0.215 35 Q C 0.800 176.744 176.000 -0.092 0.000 0.983 35 Q CA 1.561 57.215 55.803 -0.248 0.000 0.905 35 Q CB -0.329 28.395 28.738 -0.023 0.000 0.961 35 Q HN 0.118 nan 8.270 nan 0.000 0.503 36 K N 1.673 122.078 120.400 0.009 0.000 2.436 36 K HA 0.068 4.388 4.320 0.000 0.000 0.282 36 K C -0.144 176.437 176.600 -0.031 0.000 1.044 36 K CA 0.336 56.628 56.287 0.008 0.000 1.028 36 K CB 0.218 32.746 32.500 0.047 0.000 0.919 36 K HN 0.354 nan 8.250 nan 0.000 0.474 37 S N 0.792 116.468 115.700 -0.041 0.000 2.562 37 S HA 0.275 4.745 4.470 0.000 0.000 0.275 37 S C 1.632 176.216 174.600 -0.028 0.000 1.281 37 S CA -0.317 57.854 58.200 -0.049 0.000 1.045 37 S CB 1.488 64.657 63.200 -0.053 0.000 0.962 37 S HN 0.665 nan 8.310 nan 0.000 0.503 38 G N 2.468 111.252 108.800 -0.027 0.000 2.816 38 G HA2 -0.325 3.635 3.960 0.000 0.000 0.229 38 G HA3 -0.325 3.635 3.960 0.000 0.000 0.229 38 G C 0.684 175.577 174.900 -0.012 0.000 1.158 38 G CA 1.145 46.236 45.100 -0.015 0.000 0.761 38 G HN 0.811 nan 8.290 nan 0.000 0.636 39 K N 1.328 121.718 120.400 -0.016 0.000 2.349 39 K HA 0.205 4.525 4.320 0.000 0.000 0.289 39 K C -0.282 176.309 176.600 -0.016 0.000 1.064 39 K CA 0.173 56.451 56.287 -0.015 0.000 0.947 39 K CB 0.296 32.786 32.500 -0.017 0.000 1.007 39 K HN 0.278 nan 8.250 nan 0.000 0.478 40 E N 4.058 124.249 120.200 -0.014 0.000 2.432 40 E HA -0.140 4.210 4.350 0.000 0.000 0.212 40 E C -0.291 176.304 176.600 -0.008 0.000 1.268 40 E CA 0.505 56.895 56.400 -0.016 0.000 0.692 40 E CB -1.171 28.517 29.700 -0.020 0.000 1.169 40 E HN 0.661 nan 8.360 nan 0.000 0.411 41 I N -0.434 120.135 120.570 -0.002 0.000 3.320 41 I HA -0.047 4.123 4.170 0.000 0.000 0.382 41 I C 0.830 176.956 176.117 0.015 0.000 0.693 41 I CA 0.901 62.208 61.300 0.013 0.000 1.022 41 I CB -0.400 37.610 38.000 0.016 0.000 3.642 41 I HN 0.372 nan 8.210 nan 0.000 0.990 42 R N 0.135 120.639 120.500 0.006 0.000 2.412 42 R HA 0.236 4.576 4.340 0.000 0.000 0.212 42 R C 1.141 177.443 176.300 0.003 0.000 0.878 42 R CA -0.001 56.105 56.100 0.008 0.000 1.022 42 R CB 0.425 30.728 30.300 0.005 0.000 1.265 42 R HN 0.210 nan 8.270 nan 0.000 0.620 43 Q N 0.456 120.252 119.800 -0.006 0.000 2.378 43 Q HA -0.004 4.336 4.340 0.000 0.000 0.205 43 Q C 0.931 176.917 176.000 -0.024 0.000 0.954 43 Q CA 0.721 56.514 55.803 -0.016 0.000 0.901 43 Q CB 0.433 29.156 28.738 -0.024 0.000 0.981 43 Q HN 0.108 nan 8.270 nan 0.000 0.483 44 K N -0.415 119.975 120.400 -0.017 0.000 2.400 44 K HA 0.078 4.398 4.320 0.000 0.000 0.194 44 K C 1.675 178.277 176.600 0.003 0.000 1.033 44 K CA 0.499 56.773 56.287 -0.022 0.000 1.021 44 K CB 0.110 32.602 32.500 -0.013 0.000 0.808 44 K HN 0.163 nan 8.250 nan 0.000 0.505 45 G N 1.153 109.961 108.800 0.014 0.000 2.848 45 G HA2 -0.092 3.868 3.960 0.000 0.000 0.208 45 G HA3 -0.092 3.868 3.960 0.000 0.000 0.208 45 G C 0.838 175.761 174.900 0.038 0.000 1.152 45 G CA -0.072 45.045 45.100 0.028 0.000 0.789 45 G HN 0.120 nan 8.290 nan 0.000 0.531 46 R N -0.436 120.087 120.500 0.038 0.000 2.527 46 R HA 0.570 4.910 4.340 0.000 0.000 0.243 46 R C 0.213 176.592 176.300 0.132 0.000 1.206 46 R CA -0.315 55.822 56.100 0.063 0.000 1.134 46 R CB 0.698 31.024 30.300 0.044 0.000 1.347 46 R HN 0.081 nan 8.270 nan 0.000 0.580 47 K N -0.844 119.668 120.400 0.188 0.000 2.158 47 K HA 0.491 4.811 4.320 0.000 0.000 0.243 47 K C -0.521 176.429 176.600 0.584 0.000 1.079 47 K CA -0.491 55.998 56.287 0.337 0.000 0.920 47 K CB 0.914 33.495 32.500 0.135 0.000 1.400 47 K HN 0.430 nan 8.250 nan 0.000 0.561 48 F N -3.124 116.827 119.950 0.002 0.000 2.057 48 F HA 0.373 4.900 4.527 0.000 0.000 0.235 48 F C -0.286 175.514 175.800 0.001 0.000 1.305 48 F CA -0.752 57.249 58.000 0.001 0.000 1.102 48 F CB -0.278 38.722 39.000 0.001 0.000 2.159 48 F HN 0.243 nan 8.300 nan 0.000 0.112 49 V N 0.013 119.783 119.914 -0.240 0.000 6.130 49 V HA 0.564 4.684 4.120 0.000 0.000 0.299 49 V C -0.439 175.553 176.094 -0.170 0.000 1.632 49 V CA 0.218 62.413 62.300 -0.174 0.000 0.805 49 V CB 1.331 33.156 31.823 0.002 0.000 1.579 49 V HN 1.236 nan 8.190 nan 0.000 0.412 50 L N -3.049 118.161 121.223 -0.021 0.000 1.798 50 L HA 0.835 5.175 4.340 0.000 0.000 0.151 50 L C 0.342 177.222 176.870 0.018 0.000 1.705 50 L CA 0.629 55.464 54.840 -0.007 0.000 1.031 50 L CB 0.584 42.613 42.059 -0.050 0.000 1.661 50 L HN 1.797 nan 8.230 nan 0.000 0.400 51 A N -0.487 122.332 122.820 -0.001 0.000 3.569 51 A HA -0.013 4.307 4.320 0.000 0.000 0.195 51 A C 1.252 178.833 177.584 -0.005 0.000 1.297 51 A CA 0.698 52.736 52.037 0.002 0.000 1.174 51 A CB -1.167 17.842 19.000 0.015 0.000 0.811 51 A HN 0.474 nan 8.150 nan 0.000 0.391 52 K N 0.297 120.695 120.400 -0.002 0.000 2.313 52 K HA 0.272 4.592 4.320 0.000 0.000 0.197 52 K C -2.166 174.427 176.600 -0.012 0.000 1.061 52 K CA 0.746 57.029 56.287 -0.006 0.000 0.980 52 K CB -0.111 32.388 32.500 -0.001 0.000 0.888 52 K HN 0.557 nan 8.250 nan 0.000 0.502 53 P HA 0.126 nan 4.420 nan 0.000 0.226 53 P C -0.570 176.710 177.300 -0.033 0.000 1.832 53 P CA 0.149 63.236 63.100 -0.021 0.000 1.092 53 P CB 0.666 32.356 31.700 -0.015 0.000 1.873 54 E N 1.690 121.871 120.200 -0.032 0.000 2.465 54 E HA 0.086 4.436 4.350 0.000 0.000 0.195 54 E C 1.165 177.744 176.600 -0.035 0.000 1.028 54 E CA -0.086 56.292 56.400 -0.037 0.000 0.899 54 E CB -0.245 29.435 29.700 -0.033 0.000 1.032 54 E HN 0.207 nan 8.360 nan 0.000 0.468 55 A N 1.651 124.449 122.820 -0.036 0.000 1.958 55 A HA -0.280 4.040 4.320 0.000 0.000 0.221 55 A C 1.953 179.509 177.584 -0.045 0.000 1.178 55 A CA 1.942 53.956 52.037 -0.039 0.000 0.642 55 A CB -0.496 18.478 19.000 -0.043 0.000 0.816 55 A HN 0.260 nan 8.150 nan 0.000 0.453 56 E N -0.163 120.007 120.200 -0.051 0.000 2.086 56 E HA -0.244 4.106 4.350 0.000 0.000 0.205 56 E C 2.230 178.815 176.600 -0.025 0.000 1.027 56 E CA 1.710 58.079 56.400 -0.051 0.000 0.830 56 E CB -0.262 29.410 29.700 -0.047 0.000 0.751 56 E HN 0.520 nan 8.360 nan 0.000 0.456 57 R N 0.089 120.578 120.500 -0.018 0.000 2.168 57 R HA -0.213 4.127 4.340 0.000 0.000 0.242 57 R C 2.475 178.785 176.300 0.017 0.000 1.123 57 R CA 1.815 57.916 56.100 0.002 0.000 0.928 57 R CB -1.150 29.139 30.300 -0.017 0.000 0.873 57 R HN 0.320 nan 8.270 nan 0.000 0.434 58 I N 0.836 121.405 120.570 -0.002 0.000 2.623 58 I HA -0.275 3.894 4.170 0.000 0.000 0.261 58 I C 2.139 178.262 176.117 0.010 0.000 1.204 58 I CA 1.406 62.709 61.300 0.005 0.000 1.444 58 I CB -0.131 37.862 38.000 -0.010 0.000 1.094 58 I HN 0.236 nan 8.210 nan 0.000 0.451 59 K N 0.128 120.525 120.400 -0.005 0.000 2.242 59 K HA 0.114 4.434 4.320 0.000 0.000 0.200 59 K C 1.793 178.416 176.600 0.039 0.000 1.050 59 K CA 0.515 56.799 56.287 -0.006 0.000 0.981 59 K CB 0.253 32.702 32.500 -0.085 0.000 0.795 59 K HN 0.258 nan 8.250 nan 0.000 0.477 60 L N 1.890 123.142 121.223 0.047 0.000 2.554 60 L HA -0.040 4.300 4.340 0.000 0.000 0.226 60 L C 0.847 177.767 176.870 0.084 0.000 1.137 60 L CA -0.178 54.701 54.840 0.064 0.000 0.863 60 L CB -0.887 41.212 42.059 0.066 0.000 0.985 60 L HN 0.094 nan 8.230 nan 0.000 0.451 61 L N -1.270 120.019 121.223 0.110 0.000 4.086 61 L HA -0.378 3.962 4.340 0.000 0.000 0.065 61 L C 1.804 178.750 176.870 0.126 0.000 3.109 61 L CA 1.554 56.490 54.840 0.159 0.000 1.706 61 L CB -1.983 40.129 42.059 0.088 0.000 2.751 61 L HN 0.007 nan 8.230 nan 0.000 0.685 62 L N -0.972 120.252 121.223 0.001 0.000 2.563 62 L HA -0.271 4.069 4.340 0.000 0.000 0.247 62 L C -0.932 175.633 176.870 -0.508 0.000 1.292 62 L CA 2.097 56.837 54.840 -0.166 0.000 0.819 62 L CB -2.184 39.817 42.059 -0.097 0.000 1.067 62 L HN 0.528 nan 8.230 nan 0.000 0.405 63 P HA 0.029 nan 4.420 nan 0.000 0.237 63 P C -0.376 176.719 177.300 -0.342 0.000 1.723 63 P CA -0.121 62.705 63.100 -0.457 0.000 0.882 63 P CB -0.387 31.184 31.700 -0.216 0.000 1.810 64 Y N -0.480 119.819 120.300 -0.002 0.000 1.329 64 Y HA -0.383 4.167 4.550 0.000 0.000 0.083 64 Y C 1.395 177.292 175.900 -0.006 0.000 0.590 64 Y CA 0.435 58.533 58.100 -0.005 0.000 0.235 64 Y CB -2.319 36.137 38.460 -0.007 0.000 0.529 64 Y HN 0.164 nan 8.280 nan 0.000 0.823 65 E N 0.000 120.352 120.200 0.254 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 56.473 56.400 0.122 0.000 0.976 65 E CB 0.000 29.768 29.700 0.114 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440