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 1rhp_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLQcLcVKTT SQVRPRHITS LEVIKAGPHc PTAQLIATLK NGRKIcLDLQ DATA SEQUENCE APLYKKIIKK LLES 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.270 176.300 -0.050 0.000 2.045 7 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 7 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 8 L N -1.752 119.422 121.223 -0.082 0.000 1.388 8 L HA 0.011 4.351 4.340 0.001 0.000 0.034 8 L C -1.067 175.690 176.870 -0.188 0.000 1.735 8 L CA 0.357 55.133 54.840 -0.107 0.000 0.977 8 L CB -1.234 40.783 42.059 -0.069 0.000 1.747 8 L HN 0.653 nan 8.230 nan 0.000 0.388 9 Q N 0.600 120.311 119.800 -0.148 0.000 2.417 9 Q HA -0.248 4.093 4.340 0.001 0.000 0.350 9 Q C 0.975 176.807 176.000 -0.279 0.000 1.364 9 Q CA 1.034 56.736 55.803 -0.168 0.000 1.024 9 Q CB -1.841 26.810 28.738 -0.146 0.000 1.235 9 Q HN 0.663 nan 8.270 nan 0.000 0.388 10 c N -0.883 117.622 118.600 -0.159 0.000 2.522 10 c HA -0.008 4.563 4.570 0.001 0.000 0.271 10 c C 2.263 176.355 174.090 0.003 0.000 1.425 10 c CA 0.392 56.660 56.329 -0.101 0.000 1.751 10 c CB -1.065 41.416 42.510 -0.048 0.000 1.775 10 c HN 0.848 nan 8.230 nan 0.000 0.557 11 L N -0.423 120.803 121.223 0.005 0.000 3.542 11 L HA -0.260 4.080 4.340 0.001 0.000 0.060 11 L C 0.566 177.449 176.870 0.023 0.000 4.389 11 L CA 2.124 56.985 54.840 0.034 0.000 0.557 11 L CB -1.750 40.353 42.059 0.075 0.000 3.528 11 L HN 0.315 nan 8.230 nan 0.000 0.847 12 c N 0.638 119.254 118.600 0.027 0.000 2.520 12 c HA 0.493 5.064 4.570 0.001 0.000 0.369 12 c C 1.783 175.880 174.090 0.012 0.000 1.244 12 c CA 0.075 56.417 56.329 0.021 0.000 1.677 12 c CB -0.412 42.114 42.510 0.027 0.000 2.324 12 c HN 0.454 nan 8.230 nan 0.000 0.557 13 V N 3.501 123.420 119.914 0.008 0.000 2.996 13 V HA 0.177 4.298 4.120 0.001 0.000 0.235 13 V C 0.985 177.082 176.094 0.006 0.000 1.205 13 V CA 0.803 63.105 62.300 0.003 0.000 1.225 13 V CB 0.084 31.905 31.823 -0.003 0.000 0.995 13 V HN 0.778 nan 8.190 nan 0.000 0.484 14 K N 1.911 122.316 120.400 0.007 0.000 2.249 14 K HA 0.396 4.717 4.320 0.001 0.000 0.280 14 K C 0.224 176.831 176.600 0.012 0.000 1.033 14 K CA 0.290 56.581 56.287 0.008 0.000 0.946 14 K CB 1.388 33.892 32.500 0.007 0.000 1.005 14 K HN 0.617 nan 8.250 nan 0.000 0.469 15 T N -1.316 113.246 114.554 0.013 0.000 2.849 15 T HA 0.481 4.832 4.350 0.001 0.000 0.272 15 T C 0.241 174.951 174.700 0.015 0.000 1.046 15 T CA -0.623 61.487 62.100 0.017 0.000 0.983 15 T CB 1.565 70.445 68.868 0.021 0.000 1.721 15 T HN 0.486 nan 8.240 nan 0.000 0.594 16 T N -1.374 113.190 114.554 0.016 0.000 2.722 16 T HA 0.502 4.853 4.350 0.001 0.000 0.314 16 T C -0.603 174.104 174.700 0.012 0.000 1.675 16 T CA -0.016 62.092 62.100 0.013 0.000 1.003 16 T CB 0.986 69.863 68.868 0.015 0.000 1.602 16 T HN 0.921 nan 8.240 nan 0.000 0.496 17 S N 0.172 115.876 115.700 0.006 0.000 2.820 17 S HA 0.186 4.656 4.470 0.001 0.000 0.265 17 S C 0.379 174.979 174.600 -0.000 0.000 1.043 17 S CA -0.444 57.757 58.200 0.001 0.000 1.245 17 S CB 0.225 63.421 63.200 -0.007 0.000 1.187 17 S HN 0.647 nan 8.310 nan 0.000 0.673 18 Q N 1.992 121.794 119.800 0.004 0.000 3.179 18 Q HA 0.324 4.665 4.340 0.001 0.000 0.328 18 Q C -0.841 175.163 176.000 0.006 0.000 1.336 18 Q CA 0.052 55.857 55.803 0.004 0.000 0.939 18 Q CB 0.466 29.209 28.738 0.007 0.000 1.658 18 Q HN 0.359 nan 8.270 nan 0.000 0.486 19 V N 1.217 121.131 119.914 -0.000 0.000 2.483 19 V HA 0.349 4.469 4.120 0.001 0.000 0.297 19 V C -0.713 175.363 176.094 -0.030 0.000 1.027 19 V CA -0.957 61.343 62.300 -0.000 0.000 0.855 19 V CB 1.810 33.640 31.823 0.011 0.000 0.995 19 V HN 0.350 nan 8.190 nan 0.000 0.424 20 R N 7.799 128.264 120.500 -0.058 0.000 2.343 20 R HA 0.335 4.676 4.340 0.001 0.000 0.326 20 R C -1.853 174.342 176.300 -0.175 0.000 1.055 20 R CA -1.271 54.729 56.100 -0.166 0.000 0.961 20 R CB 0.965 31.088 30.300 -0.295 0.000 0.978 20 R HN 0.512 nan 8.270 nan 0.000 0.443 21 P HA -0.189 nan 4.420 nan 0.000 0.216 21 P C 0.193 177.449 177.300 -0.073 0.000 1.150 21 P CA 1.276 64.334 63.100 -0.069 0.000 0.843 21 P CB 0.105 31.776 31.700 -0.048 0.000 0.787 22 R N -1.548 118.865 120.500 -0.146 0.000 2.340 22 R HA -0.021 4.319 4.340 0.001 0.000 0.215 22 R C 0.507 176.849 176.300 0.069 0.000 1.017 22 R CA 1.092 57.153 56.100 -0.065 0.000 1.111 22 R CB -1.026 29.231 30.300 -0.073 0.000 1.049 22 R HN 0.232 nan 8.270 nan 0.000 0.490 23 H N -0.472 118.602 119.070 0.007 0.000 3.078 23 H HA 0.275 4.831 4.556 0.000 0.000 0.263 23 H C -0.534 174.799 175.328 0.008 0.000 1.177 23 H CA -0.818 55.234 56.048 0.007 0.000 1.128 23 H CB 0.408 30.174 29.762 0.006 0.000 1.623 23 H HN 0.248 nan 8.280 nan 0.000 0.592 24 I N 2.189 122.825 120.570 0.108 0.000 2.321 24 I HA 0.129 4.299 4.170 0.001 0.000 0.291 24 I C 0.734 176.881 176.117 0.049 0.000 0.998 24 I CA -0.109 61.230 61.300 0.066 0.000 1.227 24 I CB 1.211 39.239 38.000 0.045 0.000 1.368 24 I HN 0.046 nan 8.210 nan 0.000 0.466 25 T N 1.942 116.520 114.554 0.040 0.000 3.037 25 T HA 0.149 4.499 4.350 0.001 0.000 0.251 25 T C 0.608 175.320 174.700 0.021 0.000 1.079 25 T CA -0.021 62.097 62.100 0.029 0.000 1.067 25 T CB -0.002 68.879 68.868 0.023 0.000 0.948 25 T HN 0.496 nan 8.240 nan 0.000 0.496 26 S N -0.183 115.529 115.700 0.020 0.000 2.535 26 S HA 0.669 5.139 4.470 0.001 0.000 0.272 26 S C -1.847 172.762 174.600 0.015 0.000 1.149 26 S CA -0.907 57.301 58.200 0.014 0.000 0.888 26 S CB 1.427 64.633 63.200 0.010 0.000 1.110 26 S HN 0.335 nan 8.310 nan 0.000 0.463 27 L N 2.736 123.965 121.223 0.010 0.000 2.370 27 L HA 0.670 5.010 4.340 0.001 0.000 0.266 27 L C -0.824 176.046 176.870 0.000 0.000 1.002 27 L CA -0.577 54.268 54.840 0.009 0.000 0.818 27 L CB 2.097 44.162 42.059 0.010 0.000 1.325 27 L HN 0.770 nan 8.230 nan 0.000 0.418 28 E N 2.419 122.618 120.200 -0.001 0.000 2.191 28 E HA 0.298 4.648 4.350 0.001 0.000 0.263 28 E C -1.240 175.352 176.600 -0.013 0.000 0.881 28 E CA -0.611 55.784 56.400 -0.008 0.000 0.757 28 E CB 2.825 32.523 29.700 -0.004 0.000 1.147 28 E HN 0.198 nan 8.360 nan 0.000 0.414 29 V N 5.494 125.392 119.914 -0.028 0.000 2.284 29 V HA 0.185 4.305 4.120 0.001 0.000 0.260 29 V C 0.316 176.391 176.094 -0.031 0.000 1.084 29 V CA -0.368 61.907 62.300 -0.042 0.000 0.894 29 V CB -0.018 31.761 31.823 -0.073 0.000 1.119 29 V HN 0.627 nan 8.190 nan 0.000 0.484 30 I N 3.509 124.070 120.570 -0.016 0.000 2.441 30 I HA 0.419 4.589 4.170 0.001 0.000 0.287 30 I C 0.637 176.749 176.117 -0.009 0.000 1.049 30 I CA -0.579 60.712 61.300 -0.014 0.000 1.381 30 I CB 0.901 38.897 38.000 -0.007 0.000 1.409 30 I HN 0.514 nan 8.210 nan 0.000 0.523 31 K N 6.146 126.537 120.400 -0.015 0.000 2.469 31 K HA 0.298 4.618 4.320 0.001 0.000 0.274 31 K C -0.253 176.356 176.600 0.014 0.000 0.983 31 K CA 0.252 56.534 56.287 -0.008 0.000 0.974 31 K CB 0.805 33.297 32.500 -0.013 0.000 0.913 31 K HN 0.732 nan 8.250 nan 0.000 0.493 32 A N 2.203 125.035 122.820 0.020 0.000 2.313 32 A HA 0.635 4.955 4.320 0.001 0.000 0.261 32 A C 0.420 178.031 177.584 0.045 0.000 1.090 32 A CA 0.310 52.371 52.037 0.041 0.000 0.807 32 A CB 0.386 19.405 19.000 0.030 0.000 1.055 32 A HN 0.876 nan 8.150 nan 0.000 0.492 33 G N -1.188 107.652 108.800 0.066 0.000 2.561 33 G HA2 0.536 4.497 3.960 0.001 0.000 0.310 33 G HA3 0.536 4.497 3.960 0.001 0.000 0.310 33 G C -2.412 172.528 174.900 0.066 0.000 1.292 33 G CA 0.150 45.285 45.100 0.058 0.000 0.811 33 G HN 0.387 nan 8.290 nan 0.000 0.482 34 P HA -0.163 nan 4.420 nan 0.000 0.217 34 P C 0.509 177.851 177.300 0.069 0.000 1.148 34 P CA 1.139 64.269 63.100 0.049 0.000 0.828 34 P CB -0.128 31.598 31.700 0.043 0.000 0.783 35 H N 0.454 119.524 119.070 -0.000 0.000 3.205 35 H HA 0.311 4.867 4.556 0.001 0.000 0.262 35 H C -0.281 175.048 175.328 0.001 0.000 1.333 35 H CA -0.385 55.663 56.048 0.000 0.000 1.499 35 H CB -1.324 28.438 29.762 -0.000 0.000 1.609 35 H HN 0.232 nan 8.280 nan 0.000 0.498 36 c N 6.222 124.766 118.600 -0.092 0.000 1.539 36 c HA -0.105 4.465 4.570 0.001 0.000 0.234 36 c C -1.839 172.260 174.090 0.016 0.000 0.633 36 c CA -0.874 55.421 56.329 -0.056 0.000 3.125 36 c CB -0.478 41.998 42.510 -0.056 0.000 1.937 36 c HN 0.849 nan 8.230 nan 0.000 0.379 37 P HA 0.119 nan 4.420 nan 0.000 0.239 37 P C 0.408 177.720 177.300 0.019 0.000 1.184 37 P CA 1.310 64.418 63.100 0.013 0.000 0.760 37 P CB 0.204 31.907 31.700 0.005 0.000 0.884 38 T N -1.155 113.414 114.554 0.025 0.000 2.933 38 T HA 0.654 5.005 4.350 0.001 0.000 0.305 38 T C -0.681 174.041 174.700 0.036 0.000 1.092 38 T CA -0.739 61.378 62.100 0.028 0.000 1.008 38 T CB 1.039 69.921 68.868 0.024 0.000 1.102 38 T HN -0.127 nan 8.240 nan 0.000 0.469 39 A N 3.111 125.949 122.820 0.031 0.000 2.429 39 A HA 0.608 4.929 4.320 0.001 0.000 0.242 39 A C -0.054 177.550 177.584 0.033 0.000 1.088 39 A CA 0.061 52.113 52.037 0.026 0.000 0.784 39 A CB 0.149 19.152 19.000 0.005 0.000 1.038 39 A HN 0.796 nan 8.150 nan 0.000 0.501 40 Q N -0.730 119.088 119.800 0.031 0.000 2.399 40 Q HA 0.628 4.968 4.340 0.001 0.000 0.276 40 Q C -1.298 174.717 176.000 0.024 0.000 1.098 40 Q CA -0.560 55.264 55.803 0.034 0.000 0.827 40 Q CB 2.154 30.917 28.738 0.041 0.000 1.386 40 Q HN 0.475 nan 8.270 nan 0.000 0.443 41 L N 2.865 124.108 121.223 0.034 0.000 2.337 41 L HA 0.479 4.819 4.340 0.001 0.000 0.269 41 L C -0.936 175.952 176.870 0.031 0.000 1.018 41 L CA -0.096 54.762 54.840 0.030 0.000 0.876 41 L CB 0.504 42.598 42.059 0.059 0.000 1.236 41 L HN 0.662 nan 8.230 nan 0.000 0.436 42 I N 2.611 123.194 120.570 0.022 0.000 2.352 42 I HA 0.373 4.543 4.170 0.001 0.000 0.290 42 I C 0.672 176.802 176.117 0.022 0.000 1.036 42 I CA -0.119 61.195 61.300 0.023 0.000 1.336 42 I CB 1.576 39.587 38.000 0.019 0.000 1.407 42 I HN 0.583 nan 8.210 nan 0.000 0.497 43 A N 4.961 127.796 122.820 0.025 0.000 2.304 43 A HA 0.732 5.052 4.320 0.001 0.000 0.323 43 A C -0.218 177.381 177.584 0.025 0.000 1.195 43 A CA -0.417 51.636 52.037 0.027 0.000 0.826 43 A CB 0.879 19.898 19.000 0.032 0.000 1.184 43 A HN 0.642 nan 8.150 nan 0.000 0.496 44 T N 3.234 117.802 114.554 0.023 0.000 2.797 44 T HA 0.580 4.931 4.350 0.001 0.000 0.279 44 T C -0.142 174.575 174.700 0.028 0.000 0.991 44 T CA -0.116 61.997 62.100 0.021 0.000 0.979 44 T CB 0.605 69.482 68.868 0.015 0.000 0.943 44 T HN 0.473 nan 8.240 nan 0.000 0.444 45 L N 2.250 123.491 121.223 0.030 0.000 2.332 45 L HA 0.519 4.859 4.340 0.001 0.000 0.269 45 L C 1.602 178.487 176.870 0.024 0.000 1.016 45 L CA -1.080 53.785 54.840 0.041 0.000 0.809 45 L CB 1.043 43.132 42.059 0.051 0.000 1.280 45 L HN 0.557 nan 8.230 nan 0.000 0.447 46 K N 0.140 120.553 120.400 0.022 0.000 2.211 46 K HA -0.140 4.180 4.320 0.001 0.000 0.204 46 K C 1.204 177.793 176.600 -0.019 0.000 1.047 46 K CA 1.140 57.425 56.287 -0.004 0.000 0.935 46 K CB -0.103 32.384 32.500 -0.022 0.000 0.728 46 K HN 0.463 nan 8.250 nan 0.000 0.452 47 N N -0.382 118.303 118.700 -0.024 0.000 2.362 47 N HA -0.048 4.692 4.740 0.001 0.000 0.204 47 N C 0.658 176.162 175.510 -0.010 0.000 1.166 47 N CA 0.578 53.613 53.050 -0.025 0.000 0.831 47 N CB 0.518 38.986 38.487 -0.031 0.000 1.008 47 N HN 0.350 nan 8.380 nan 0.000 0.472 48 G N 1.052 109.850 108.800 -0.003 0.000 2.579 48 G HA2 -0.303 3.657 3.960 0.001 0.000 0.222 48 G HA3 -0.303 3.657 3.960 0.001 0.000 0.222 48 G C 0.353 175.256 174.900 0.006 0.000 1.201 48 G CA -0.195 44.906 45.100 0.001 0.000 0.710 48 G HN 0.392 nan 8.290 nan 0.000 0.516 49 R N 1.716 122.221 120.500 0.007 0.000 2.566 49 R HA 0.455 4.795 4.340 0.001 0.000 0.273 49 R C 0.431 176.740 176.300 0.016 0.000 0.981 49 R CA 0.882 56.989 56.100 0.011 0.000 1.091 49 R CB 0.252 30.560 30.300 0.013 0.000 0.924 49 R HN 0.552 nan 8.270 nan 0.000 0.411 50 K N 4.220 124.629 120.400 0.016 0.000 2.324 50 K HA 0.525 4.846 4.320 0.001 0.000 0.253 50 K C -0.882 175.730 176.600 0.020 0.000 0.932 50 K CA -0.733 55.565 56.287 0.018 0.000 0.799 50 K CB 0.906 33.416 32.500 0.016 0.000 1.154 50 K HN 0.632 nan 8.250 nan 0.000 0.425 51 I N -0.160 120.424 120.570 0.023 0.000 2.802 51 I HA 0.422 4.592 4.170 0.001 0.000 0.298 51 I C -0.965 175.167 176.117 0.025 0.000 1.176 51 I CA -1.182 60.132 61.300 0.023 0.000 1.025 51 I CB 1.918 39.932 38.000 0.025 0.000 1.243 51 I HN 0.447 nan 8.210 nan 0.000 0.424 52 c N 5.614 124.229 118.600 0.025 0.000 2.281 52 c HA 0.549 5.119 4.570 0.001 0.000 0.336 52 c C 0.821 174.930 174.090 0.031 0.000 1.217 52 c CA -0.560 55.786 56.329 0.029 0.000 1.730 52 c CB -0.893 41.634 42.510 0.028 0.000 2.338 52 c HN 0.548 nan 8.230 nan 0.000 0.521 53 L N 2.050 123.296 121.223 0.038 0.000 2.456 53 L HA 0.215 4.556 4.340 0.001 0.000 0.246 53 L C 0.716 177.615 176.870 0.047 0.000 1.238 53 L CA 0.251 55.116 54.840 0.042 0.000 0.826 53 L CB 0.239 42.331 42.059 0.054 0.000 1.150 53 L HN 0.540 nan 8.230 nan 0.000 0.514 54 D N 0.201 120.628 120.400 0.044 0.000 2.210 54 D HA 0.348 4.988 4.640 0.001 0.000 0.249 54 D C 0.192 176.533 176.300 0.068 0.000 1.062 54 D CA -0.310 53.715 54.000 0.041 0.000 0.891 54 D CB 1.631 42.441 40.800 0.017 0.000 1.186 54 D HN 0.259 nan 8.370 nan 0.000 0.432 55 L N 1.442 122.711 121.223 0.077 0.000 2.440 55 L HA -0.057 4.283 4.340 0.001 0.000 0.184 55 L C 1.544 178.491 176.870 0.128 0.000 1.111 55 L CA 0.040 54.966 54.840 0.143 0.000 0.910 55 L CB 0.032 42.157 42.059 0.110 0.000 1.455 55 L HN 0.512 nan 8.230 nan 0.000 0.523 56 Q N -0.678 119.260 119.800 0.230 0.000 2.155 56 Q HA -0.287 4.053 4.340 0.001 0.000 0.228 56 Q C -0.190 175.616 176.000 -0.324 0.000 0.925 56 Q CA 0.718 56.555 55.803 0.057 0.000 1.133 56 Q CB -0.807 27.967 28.738 0.060 0.000 1.783 56 Q HN 0.522 nan 8.270 nan 0.000 0.594 57 A N -0.350 122.147 122.820 -0.539 0.000 2.248 57 A HA 0.461 4.781 4.320 0.001 0.000 0.316 57 A C -1.725 175.497 177.584 -0.603 0.000 1.101 57 A CA -1.308 50.472 52.037 -0.427 0.000 0.875 57 A CB 0.301 19.160 19.000 -0.235 0.000 1.207 57 A HN -0.042 nan 8.150 nan 0.000 0.504 58 P HA -0.115 nan 4.420 nan 0.000 0.231 58 P C 1.122 178.323 177.300 -0.166 0.000 1.154 58 P CA 0.449 63.418 63.100 -0.219 0.000 0.762 58 P CB 0.097 31.725 31.700 -0.120 0.000 0.790 59 L N -0.610 120.504 121.223 -0.182 0.000 2.044 59 L HA -0.145 4.195 4.340 0.001 0.000 0.205 59 L C 2.223 179.110 176.870 0.029 0.000 1.075 59 L CA 1.750 56.554 54.840 -0.060 0.000 0.747 59 L CB -1.491 40.546 42.059 -0.038 0.000 0.903 59 L HN 0.074 nan 8.230 nan 0.000 0.435 60 Y N -1.329 118.970 120.300 -0.002 0.000 2.242 60 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 60 Y C 2.177 178.076 175.900 -0.001 0.000 1.137 60 Y CA 1.074 59.174 58.100 -0.001 0.000 1.181 60 Y CB -1.343 37.117 38.460 0.001 0.000 0.989 60 Y HN 0.065 nan 8.280 nan 0.000 0.527 61 K N 0.433 120.992 120.400 0.266 0.000 2.148 61 K HA -0.134 4.186 4.320 0.001 0.000 0.204 61 K C 1.998 178.646 176.600 0.079 0.000 1.050 61 K CA 1.357 57.739 56.287 0.158 0.000 0.942 61 K CB -0.115 32.448 32.500 0.105 0.000 0.724 61 K HN 0.149 nan 8.250 nan 0.000 0.446 62 K N 1.750 122.179 120.400 0.049 0.000 1.973 62 K HA -0.082 4.239 4.320 0.001 0.000 0.212 62 K C 1.767 178.384 176.600 0.030 0.000 1.047 62 K CA 1.441 57.742 56.287 0.024 0.000 0.937 62 K CB -0.316 32.186 32.500 0.003 0.000 0.721 62 K HN 0.018 nan 8.250 nan 0.000 0.440 63 I N 0.433 121.027 120.570 0.040 0.000 2.163 63 I HA -0.275 3.895 4.170 0.001 0.000 0.243 63 I C 2.339 178.479 176.117 0.038 0.000 1.085 63 I CA 1.421 62.743 61.300 0.036 0.000 1.347 63 I CB -0.328 37.700 38.000 0.046 0.000 1.044 63 I HN 0.182 nan 8.210 nan 0.000 0.408 64 I N 0.501 121.104 120.570 0.054 0.000 2.208 64 I HA -0.287 3.883 4.170 0.001 0.000 0.245 64 I C 2.507 178.642 176.117 0.030 0.000 1.097 64 I CA 1.313 62.636 61.300 0.039 0.000 1.363 64 I CB -0.313 37.714 38.000 0.044 0.000 1.051 64 I HN 0.170 nan 8.210 nan 0.000 0.413 65 K N 0.730 121.148 120.400 0.031 0.000 2.418 65 K HA -0.056 4.264 4.320 0.001 0.000 0.195 65 K C 1.694 178.304 176.600 0.016 0.000 1.035 65 K CA 0.588 56.888 56.287 0.021 0.000 1.003 65 K CB 0.198 32.711 32.500 0.021 0.000 0.793 65 K HN 0.153 nan 8.250 nan 0.000 0.494 66 K N 0.548 120.957 120.400 0.016 0.000 2.296 66 K HA 0.031 4.351 4.320 0.001 0.000 0.200 66 K C 1.994 178.602 176.600 0.014 0.000 1.048 66 K CA 0.473 56.767 56.287 0.012 0.000 0.966 66 K CB 0.028 32.532 32.500 0.007 0.000 0.754 66 K HN 0.187 nan 8.250 nan 0.000 0.466 67 L N -0.186 121.046 121.223 0.016 0.000 2.162 67 L HA -0.013 4.327 4.340 0.001 0.000 0.205 67 L C 0.829 177.706 176.870 0.011 0.000 1.086 67 L CA 0.126 54.974 54.840 0.015 0.000 0.778 67 L CB -0.226 41.842 42.059 0.015 0.000 0.928 67 L HN -0.022 nan 8.230 nan 0.000 0.446 68 L N 0.768 121.998 121.223 0.011 0.000 2.803 68 L HA 0.155 4.496 4.340 0.001 0.000 0.241 68 L C 0.435 177.310 176.870 0.008 0.000 1.404 68 L CA 0.991 55.836 54.840 0.008 0.000 1.211 68 L CB -1.397 40.667 42.059 0.008 0.000 1.585 68 L HN 0.299 nan 8.230 nan 0.000 0.430 69 E N -1.940 118.265 120.200 0.008 0.000 0.626 69 E HA 0.299 4.649 4.350 0.001 0.000 0.131 69 E C -0.923 175.683 176.600 0.009 0.000 2.466 69 E CA -0.173 56.232 56.400 0.008 0.000 1.457 69 E CB 0.537 30.242 29.700 0.008 0.000 0.705 69 E HN 0.111 nan 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