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 3i8i_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 0.000 177.293 177.300 -0.012 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 K N 1.715 122.106 120.400 -0.015 0.000 2.543 3 K HA 0.068 4.388 4.320 0.000 0.000 0.279 3 K C 0.845 177.433 176.600 -0.019 0.000 1.001 3 K CA 0.315 56.589 56.287 -0.021 0.000 1.088 3 K CB 0.341 32.827 32.500 -0.024 0.000 0.863 3 K HN 0.498 nan 8.250 nan 0.000 0.488 4 M N 2.666 122.252 119.600 -0.022 0.000 2.248 4 M HA 0.011 4.491 4.480 0.000 0.000 0.337 4 M C -0.360 175.932 176.300 -0.013 0.000 1.121 4 M CA 0.615 55.906 55.300 -0.015 0.000 1.155 4 M CB 0.527 33.118 32.600 -0.016 0.000 1.514 4 M HN 0.343 nan 8.290 nan 0.000 0.452 5 K N 1.829 122.228 120.400 -0.001 0.000 2.110 5 K HA 0.256 4.576 4.320 0.000 0.000 0.263 5 K C 1.027 177.641 176.600 0.023 0.000 0.975 5 K CA -0.186 56.102 56.287 0.002 0.000 0.895 5 K CB 1.348 33.847 32.500 -0.002 0.000 1.060 5 K HN 0.856 nan 8.250 nan 0.000 0.448 6 T N -0.413 114.155 114.554 0.023 0.000 2.496 6 T HA -0.217 4.133 4.350 0.000 0.000 0.254 6 T C 0.323 175.109 174.700 0.142 0.000 1.161 6 T CA 1.025 63.158 62.100 0.054 0.000 1.231 6 T CB -0.283 68.608 68.868 0.038 0.000 0.866 6 T HN 0.803 nan 8.240 nan 0.000 0.396 7 H N 0.475 119.543 119.070 -0.003 0.000 5.986 7 H HA -0.047 4.509 4.556 0.000 0.000 0.832 7 H C 0.098 175.427 175.328 0.002 0.000 1.926 7 H CA 0.013 56.061 56.048 -0.000 0.000 1.460 7 H CB -0.869 28.894 29.762 0.001 0.000 4.315 7 H HN 0.334 nan 8.280 nan 0.000 0.685 8 K N 1.232 121.601 120.400 -0.051 0.000 2.280 8 K HA -0.010 4.310 4.320 0.000 0.000 0.202 8 K C 2.169 178.806 176.600 0.061 0.000 1.047 8 K CA 1.054 57.345 56.287 0.006 0.000 0.942 8 K CB -0.360 32.117 32.500 -0.039 0.000 0.739 8 K HN 0.549 nan 8.250 nan 0.000 0.457 9 G N 1.247 110.074 108.800 0.045 0.000 2.448 9 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 9 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 9 G C 1.657 176.710 174.900 0.255 0.000 1.127 9 G CA 0.983 46.185 45.100 0.171 0.000 0.766 9 G HN 0.419 nan 8.290 nan 0.000 0.552 10 A N 0.301 123.362 122.820 0.402 0.000 1.911 10 A HA 0.225 4.545 4.320 0.000 0.000 0.212 10 A C 2.144 179.784 177.584 0.093 0.000 1.189 10 A CA 1.644 53.761 52.037 0.134 0.000 0.639 10 A CB -0.245 18.751 19.000 -0.008 0.000 0.839 10 A HN 0.305 nan 8.150 nan 0.000 0.449 11 K N 0.077 120.543 120.400 0.109 0.000 2.211 11 K HA -0.084 4.236 4.320 0.000 0.000 0.203 11 K C 1.679 178.312 176.600 0.054 0.000 1.050 11 K CA 1.301 57.629 56.287 0.069 0.000 0.945 11 K CB -0.086 32.452 32.500 0.063 0.000 0.732 11 K HN 0.401 nan 8.250 nan 0.000 0.451 12 K N 0.041 120.476 120.400 0.058 0.000 2.296 12 K HA -0.082 4.238 4.320 0.000 0.000 0.200 12 K C 1.497 178.121 176.600 0.039 0.000 1.048 12 K CA 1.005 57.317 56.287 0.042 0.000 0.966 12 K CB 0.214 32.736 32.500 0.037 0.000 0.754 12 K HN 0.225 nan 8.250 nan 0.000 0.466 13 R N -0.857 119.669 120.500 0.044 0.000 2.549 13 R HA 0.263 4.603 4.340 0.000 0.000 0.344 13 R C -0.118 176.201 176.300 0.032 0.000 0.979 13 R CA -0.246 55.875 56.100 0.035 0.000 1.140 13 R CB 0.620 30.941 30.300 0.034 0.000 1.377 13 R HN -0.158 nan 8.270 nan 0.000 0.541 14 V N 0.997 120.931 119.914 0.034 0.000 3.102 14 V HA 0.506 4.626 4.120 0.000 0.000 0.312 14 V C -1.305 174.809 176.094 0.034 0.000 1.135 14 V CA -0.880 61.439 62.300 0.031 0.000 1.022 14 V CB 2.736 34.574 31.823 0.024 0.000 1.056 14 V HN 0.098 nan 8.190 nan 0.000 0.436 15 K N 3.567 123.988 120.400 0.035 0.000 2.535 15 K HA 0.462 4.782 4.320 0.000 0.000 0.250 15 K C -1.614 175.008 176.600 0.036 0.000 0.948 15 K CA -0.400 55.907 56.287 0.034 0.000 0.796 15 K CB 1.892 34.410 32.500 0.030 0.000 1.216 15 K HN 0.694 nan 8.250 nan 0.000 0.432 16 I N 4.823 125.415 120.570 0.037 0.000 2.297 16 I HA 0.117 4.287 4.170 0.000 0.000 0.291 16 I C 0.764 176.897 176.117 0.026 0.000 1.033 16 I CA -0.074 61.247 61.300 0.036 0.000 1.253 16 I CB 0.968 38.994 38.000 0.044 0.000 1.396 16 I HN 0.784 nan 8.210 nan 0.000 0.476 17 T N 3.973 118.542 114.554 0.025 0.000 2.640 17 T HA 0.203 4.553 4.350 0.000 0.000 0.316 17 T C 1.408 176.109 174.700 0.001 0.000 1.036 17 T CA 0.276 62.384 62.100 0.013 0.000 1.009 17 T CB 1.223 70.100 68.868 0.015 0.000 1.017 17 T HN 0.703 nan 8.240 nan 0.000 0.530 18 A N 1.118 123.934 122.820 -0.007 0.000 1.883 18 A HA -0.033 4.287 4.320 0.000 0.000 0.217 18 A C 2.650 180.220 177.584 -0.023 0.000 1.186 18 A CA 2.269 54.295 52.037 -0.018 0.000 0.624 18 A CB -1.404 17.585 19.000 -0.018 0.000 0.822 18 A HN 1.161 nan 8.150 nan 0.000 0.444 19 S N -2.209 113.483 115.700 -0.014 0.000 2.527 19 S HA 0.381 4.851 4.470 0.000 0.000 0.222 19 S C 1.364 175.961 174.600 -0.006 0.000 0.985 19 S CA 0.986 59.179 58.200 -0.012 0.000 0.921 19 S CB 0.086 63.283 63.200 -0.005 0.000 0.772 19 S HN 1.883 nan 8.310 nan 0.000 0.529 20 G N 0.896 109.696 108.800 0.001 0.000 2.175 20 G HA2 -0.185 3.775 3.960 0.000 0.000 0.182 20 G HA3 -0.185 3.775 3.960 0.000 0.000 0.182 20 G C -0.028 174.891 174.900 0.031 0.000 1.003 20 G CA -0.389 44.716 45.100 0.009 0.000 0.666 20 G HN 0.462 nan 8.290 nan 0.000 0.506 21 K N -0.219 120.208 120.400 0.043 0.000 2.230 21 K HA 0.504 4.824 4.320 0.000 0.000 0.253 21 K C -0.020 176.622 176.600 0.070 0.000 1.008 21 K CA -0.003 56.332 56.287 0.080 0.000 0.910 21 K CB 1.341 33.899 32.500 0.096 0.000 0.994 21 K HN 0.034 nan 8.250 nan 0.000 0.495 22 V N 2.365 122.331 119.914 0.087 0.000 2.487 22 V HA 0.243 4.363 4.120 0.000 0.000 0.298 22 V C -0.662 175.484 176.094 0.087 0.000 1.028 22 V CA -0.804 61.535 62.300 0.064 0.000 0.860 22 V CB 1.843 33.690 31.823 0.039 0.000 0.991 22 V HN 0.422 nan 8.190 nan 0.000 0.427 23 V N 3.673 123.630 119.914 0.071 0.000 2.581 23 V HA 0.977 5.097 4.120 0.000 0.000 0.303 23 V C 0.219 176.346 176.094 0.056 0.000 1.041 23 V CA -0.431 61.917 62.300 0.079 0.000 0.907 23 V CB 1.539 33.400 31.823 0.063 0.000 0.994 23 V HN 1.014 nan 8.190 nan 0.000 0.442 24 A N 4.364 127.219 122.820 0.058 0.000 2.532 24 A HA 0.930 5.250 4.320 0.000 0.000 0.290 24 A C -0.647 176.964 177.584 0.044 0.000 1.143 24 A CA -0.862 51.200 52.037 0.042 0.000 0.728 24 A CB 1.744 20.763 19.000 0.032 0.000 1.317 24 A HN 0.628 nan 8.150 nan 0.000 0.414 25 M N 0.818 120.439 119.600 0.036 0.000 2.163 25 M HA 0.334 4.814 4.480 0.000 0.000 0.305 25 M C 0.247 176.569 176.300 0.036 0.000 1.166 25 M CA -0.192 55.129 55.300 0.035 0.000 1.132 25 M CB 0.158 32.776 32.600 0.030 0.000 1.413 25 M HN 0.500 nan 8.290 nan 0.000 0.478 26 K N 1.602 122.024 120.400 0.036 0.000 2.249 26 K HA 0.246 4.566 4.320 0.000 0.000 0.280 26 K C 0.020 176.640 176.600 0.033 0.000 1.033 26 K CA -0.049 56.259 56.287 0.035 0.000 0.946 26 K CB 0.500 33.021 32.500 0.035 0.000 1.005 26 K HN 0.837 nan 8.250 nan 0.000 0.469 27 T N -0.934 113.639 114.554 0.032 0.000 2.788 27 T HA 0.534 4.884 4.350 0.000 0.000 0.287 27 T C 1.003 175.727 174.700 0.041 0.000 1.007 27 T CA 0.135 62.256 62.100 0.035 0.000 1.005 27 T CB 1.136 70.022 68.868 0.030 0.000 1.012 27 T HN 0.743 nan 8.240 nan 0.000 0.530 28 G N 1.537 110.368 108.800 0.053 0.000 2.742 28 G HA2 -0.251 3.709 3.960 0.000 0.000 0.255 28 G HA3 -0.251 3.709 3.960 0.000 0.000 0.255 28 G C 0.550 175.489 174.900 0.064 0.000 1.322 28 G CA 1.100 46.235 45.100 0.059 0.000 0.967 28 G HN 1.385 nan 8.290 nan 0.000 0.556 29 K N -0.079 120.350 120.400 0.049 0.000 3.765 29 K HA -0.330 3.990 4.320 0.000 0.000 0.216 29 K C 1.032 177.671 176.600 0.065 0.000 0.731 29 K CA 2.956 59.270 56.287 0.045 0.000 0.732 29 K CB -1.178 31.345 32.500 0.038 0.000 0.745 29 K HN 1.199 nan 8.250 nan 0.000 0.814 30 R N 0.868 121.412 120.500 0.073 0.000 2.480 30 R HA 0.106 4.446 4.340 0.000 0.000 0.303 30 R C 0.985 177.397 176.300 0.187 0.000 0.985 30 R CA 1.670 57.829 56.100 0.098 0.000 1.051 30 R CB -0.251 30.093 30.300 0.073 0.000 0.935 30 R HN 0.757 nan 8.270 nan 0.000 0.410 31 H N 1.732 120.827 119.070 0.041 0.000 2.625 31 H HA -0.168 4.388 4.556 0.000 0.000 0.115 31 H C -0.562 174.803 175.328 0.061 0.000 0.630 31 H CA 0.301 56.375 56.048 0.043 0.000 0.545 31 H CB -0.799 28.985 29.762 0.037 0.000 0.333 31 H HN 0.476 nan 8.280 nan 0.000 0.409 32 L N 3.108 124.191 121.223 -0.233 0.000 2.928 32 L HA 0.195 4.535 4.340 0.000 0.000 0.246 32 L C 1.187 178.073 176.870 0.027 0.000 1.239 32 L CA -0.142 54.541 54.840 -0.262 0.000 1.035 32 L CB -0.076 41.771 42.059 -0.354 0.000 1.360 32 L HN 0.336 nan 8.230 nan 0.000 0.529 33 N N 0.786 119.518 118.700 0.053 0.000 2.060 33 N HA -0.283 4.457 4.740 0.000 0.000 0.195 33 N C 1.214 176.790 175.510 0.110 0.000 1.028 33 N CA 1.803 54.891 53.050 0.064 0.000 0.861 33 N CB -0.231 38.279 38.487 0.037 0.000 1.029 33 N HN 0.550 nan 8.380 nan 0.000 0.428 34 W N 1.156 122.432 121.300 -0.041 0.000 2.493 34 W HA -0.355 4.305 4.660 0.000 0.000 0.329 34 W C -0.584 175.922 176.519 -0.022 0.000 1.605 34 W CA 1.869 59.194 57.345 -0.032 0.000 1.567 34 W CB -0.931 28.503 29.460 -0.043 0.000 0.908 34 W HN 0.091 nan 8.180 nan 0.000 0.491 35 Q N 2.363 121.403 119.800 -1.267 0.000 2.337 35 Q HA 0.440 4.780 4.340 0.000 0.000 0.264 35 Q C -0.836 174.624 176.000 -0.900 0.000 1.007 35 Q CA -0.354 54.764 55.803 -1.142 0.000 0.727 35 Q CB 1.530 29.553 28.738 -1.191 0.000 1.256 35 Q HN 0.385 nan 8.270 nan 0.000 0.467 36 K N 0.265 120.417 120.400 -0.413 0.000 2.295 36 K HA 0.552 4.872 4.320 0.000 0.000 0.239 36 K C 0.167 176.652 176.600 -0.192 0.000 0.991 36 K CA -0.693 55.456 56.287 -0.229 0.000 0.845 36 K CB 1.539 33.976 32.500 -0.105 0.000 1.197 36 K HN 0.625 nan 8.250 nan 0.000 0.441 37 S N -0.450 115.172 115.700 -0.130 0.000 2.576 37 S HA 0.039 4.509 4.470 0.000 0.000 0.272 37 S C 1.297 175.848 174.600 -0.080 0.000 1.352 37 S CA -0.089 58.050 58.200 -0.102 0.000 1.021 37 S CB 0.976 64.135 63.200 -0.069 0.000 0.887 37 S HN 0.796 nan 8.310 nan 0.000 0.542 38 G N 1.199 109.958 108.800 -0.069 0.000 2.422 38 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 38 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 38 G C 1.315 176.193 174.900 -0.037 0.000 1.146 38 G CA 0.672 45.741 45.100 -0.051 0.000 0.769 38 G HN 0.744 nan 8.290 nan 0.000 0.547 39 K N 0.645 121.024 120.400 -0.035 0.000 2.152 39 K HA -0.148 4.172 4.320 0.000 0.000 0.206 39 K C 2.292 178.880 176.600 -0.020 0.000 1.048 39 K CA 1.742 58.015 56.287 -0.024 0.000 0.933 39 K CB -0.072 32.415 32.500 -0.022 0.000 0.721 39 K HN 0.374 nan 8.250 nan 0.000 0.447 40 E N 1.368 121.551 120.200 -0.029 0.000 2.006 40 E HA -0.165 4.185 4.350 0.000 0.000 0.192 40 E C 2.056 178.648 176.600 -0.015 0.000 0.993 40 E CA 1.980 58.367 56.400 -0.023 0.000 0.808 40 E CB -0.425 29.253 29.700 -0.036 0.000 0.764 40 E HN 0.438 nan 8.360 nan 0.000 0.449 41 I N -1.078 119.478 120.570 -0.023 0.000 2.252 41 I HA -0.119 4.051 4.170 0.000 0.000 0.245 41 I C 2.688 178.801 176.117 -0.006 0.000 1.102 41 I CA 1.602 62.895 61.300 -0.012 0.000 1.385 41 I CB -0.472 37.516 38.000 -0.020 0.000 1.064 41 I HN 0.007 nan 8.210 nan 0.000 0.414 42 R N 1.240 121.733 120.500 -0.011 0.000 2.105 42 R HA -0.172 4.168 4.340 0.000 0.000 0.239 42 R C 1.792 178.091 176.300 -0.001 0.000 1.135 42 R CA 1.386 57.482 56.100 -0.007 0.000 0.967 42 R CB -0.244 30.049 30.300 -0.012 0.000 0.861 42 R HN 0.461 nan 8.270 nan 0.000 0.442 43 Q N 0.708 120.508 119.800 0.000 0.000 2.516 43 Q HA 0.003 4.343 4.340 0.000 0.000 0.245 43 Q C -0.966 175.042 176.000 0.013 0.000 0.958 43 Q CA 0.457 56.263 55.803 0.006 0.000 0.959 43 Q CB 0.257 28.999 28.738 0.007 0.000 1.403 43 Q HN -0.063 nan 8.270 nan 0.000 0.405 44 K N -0.225 120.183 120.400 0.013 0.000 2.682 44 K HA 0.348 4.668 4.320 0.000 0.000 0.189 44 K C -0.156 176.455 176.600 0.019 0.000 1.062 44 K CA -0.211 56.087 56.287 0.019 0.000 0.997 44 K CB 1.086 33.598 32.500 0.020 0.000 1.405 44 K HN 0.299 nan 8.250 nan 0.000 0.588 45 G N 0.453 109.265 108.800 0.020 0.000 2.641 45 G HA2 0.411 4.371 3.960 0.000 0.000 0.239 45 G HA3 0.411 4.371 3.960 0.000 0.000 0.239 45 G C -0.115 174.801 174.900 0.028 0.000 1.402 45 G CA -0.546 44.565 45.100 0.018 0.000 1.046 45 G HN 0.341 nan 8.290 nan 0.000 0.565 46 R N -0.820 119.697 120.500 0.029 0.000 2.542 46 R HA 0.617 4.957 4.340 0.000 0.000 0.227 46 R C -0.463 175.877 176.300 0.067 0.000 1.257 46 R CA -0.225 55.900 56.100 0.043 0.000 1.053 46 R CB 0.469 30.791 30.300 0.037 0.000 1.463 46 R HN 0.696 nan 8.270 nan 0.000 0.550 47 K N -0.644 119.818 120.400 0.104 0.000 2.653 47 K HA 0.222 4.542 4.320 0.000 0.000 0.274 47 K C -1.404 175.371 176.600 0.292 0.000 0.974 47 K CA -0.871 55.536 56.287 0.199 0.000 0.868 47 K CB 0.449 33.055 32.500 0.176 0.000 1.408 47 K HN 0.323 nan 8.250 nan 0.000 0.397 48 F N 0.853 120.804 119.950 0.001 0.000 2.371 48 F HA 0.686 5.213 4.527 0.000 0.000 0.329 48 F C 0.220 176.020 175.800 0.000 0.000 1.107 48 F CA -1.048 56.952 58.000 0.000 0.000 1.137 48 F CB 0.091 39.090 39.000 -0.001 0.000 1.214 48 F HN 0.319 nan 8.300 nan 0.000 0.536 49 V N 1.368 121.246 119.914 -0.059 0.000 5.806 49 V HA 0.555 4.675 4.120 0.000 0.000 0.274 49 V C -0.584 175.309 176.094 -0.336 0.000 1.486 49 V CA -0.653 61.534 62.300 -0.187 0.000 0.635 49 V CB 0.562 32.340 31.823 -0.076 0.000 1.369 49 V HN 0.849 nan 8.190 nan 0.000 0.377 50 L N -0.147 120.951 121.223 -0.207 0.000 2.969 50 L HA 0.642 4.982 4.340 0.000 0.000 0.250 50 L C 0.047 176.854 176.870 -0.106 0.000 0.953 50 L CA 0.384 55.103 54.840 -0.201 0.000 1.066 50 L CB 0.399 42.291 42.059 -0.278 0.000 1.497 50 L HN 1.328 nan 8.230 nan 0.000 0.512 51 A N 3.662 126.444 122.820 -0.063 0.000 2.596 51 A HA -0.211 4.109 4.320 0.000 0.000 0.300 51 A C 1.057 178.615 177.584 -0.043 0.000 1.495 51 A CA 2.010 54.023 52.037 -0.040 0.000 0.769 51 A CB -1.262 17.717 19.000 -0.035 0.000 1.047 51 A HN 1.067 nan 8.150 nan 0.000 0.436 52 K N -1.562 118.811 120.400 -0.045 0.000 2.552 52 K HA 0.134 4.454 4.320 0.000 0.000 0.196 52 K C -1.689 174.887 176.600 -0.039 0.000 1.785 52 K CA 0.688 56.948 56.287 -0.044 0.000 1.076 52 K CB 0.384 32.851 32.500 -0.056 0.000 1.559 52 K HN 0.330 nan 8.250 nan 0.000 0.591 53 P HA 0.070 nan 4.420 nan 0.000 0.245 53 P C 0.353 177.646 177.300 -0.013 0.000 1.199 53 P CA 0.541 63.628 63.100 -0.022 0.000 0.807 53 P CB 0.595 32.289 31.700 -0.010 0.000 1.002 54 E N 1.048 121.241 120.200 -0.012 0.000 2.097 54 E HA -0.194 4.156 4.350 0.000 0.000 0.196 54 E C 2.156 178.752 176.600 -0.008 0.000 1.000 54 E CA 1.593 57.991 56.400 -0.004 0.000 0.804 54 E CB -0.620 29.076 29.700 -0.006 0.000 0.740 54 E HN 0.223 nan 8.360 nan 0.000 0.454 55 A N 1.541 124.350 122.820 -0.019 0.000 1.865 55 A HA -0.263 4.057 4.320 0.000 0.000 0.217 55 A C 2.034 179.597 177.584 -0.035 0.000 1.191 55 A CA 1.846 53.866 52.037 -0.027 0.000 0.623 55 A CB -0.483 18.495 19.000 -0.037 0.000 0.826 55 A HN 0.100 nan 8.150 nan 0.000 0.444 56 E N -0.268 119.909 120.200 -0.039 0.000 2.023 56 E HA -0.169 4.181 4.350 0.000 0.000 0.196 56 E C 2.222 178.813 176.600 -0.014 0.000 1.003 56 E CA 1.441 57.815 56.400 -0.044 0.000 0.809 56 E CB -0.284 29.396 29.700 -0.033 0.000 0.755 56 E HN 0.529 nan 8.360 nan 0.000 0.449 57 R N 0.165 120.669 120.500 0.006 0.000 2.165 57 R HA -0.207 4.133 4.340 0.000 0.000 0.254 57 R C 2.345 178.666 176.300 0.035 0.000 1.153 57 R CA 1.705 57.824 56.100 0.031 0.000 0.971 57 R CB -0.753 29.569 30.300 0.036 0.000 0.878 57 R HN 0.310 nan 8.270 nan 0.000 0.449 58 I N 0.518 121.098 120.570 0.017 0.000 2.614 58 I HA -0.220 3.950 4.170 0.000 0.000 0.258 58 I C 2.036 178.159 176.117 0.009 0.000 1.189 58 I CA 1.233 62.542 61.300 0.016 0.000 1.462 58 I CB -0.221 37.783 38.000 0.007 0.000 1.092 58 I HN 0.172 nan 8.210 nan 0.000 0.442 59 K N 0.696 121.094 120.400 -0.004 0.000 2.262 59 K HA 0.088 4.408 4.320 0.000 0.000 0.200 59 K C 1.633 178.252 176.600 0.031 0.000 1.049 59 K CA 0.653 56.941 56.287 0.001 0.000 0.979 59 K CB 0.200 32.661 32.500 -0.065 0.000 0.773 59 K HN 0.262 nan 8.250 nan 0.000 0.474 60 L N 1.803 123.045 121.223 0.031 0.000 2.627 60 L HA 0.118 4.458 4.340 0.000 0.000 0.232 60 L C 0.184 177.076 176.870 0.037 0.000 1.150 60 L CA -0.197 54.671 54.840 0.046 0.000 0.917 60 L CB -0.206 41.887 42.059 0.057 0.000 1.104 60 L HN 0.066 nan 8.230 nan 0.000 0.445 61 L N 0.706 121.941 121.223 0.019 0.000 2.490 61 L HA -0.033 4.307 4.340 0.000 0.000 0.274 61 L C 0.936 177.748 176.870 -0.098 0.000 1.201 61 L CA 0.417 55.241 54.840 -0.027 0.000 0.869 61 L CB 0.766 42.813 42.059 -0.020 0.000 1.123 61 L HN 0.269 nan 8.230 nan 0.000 0.484 62 L N -0.250 120.821 121.223 -0.254 0.000 2.155 62 L HA -0.226 4.114 4.340 0.000 0.000 0.495 62 L C -1.309 175.407 176.870 -0.257 0.000 1.263 62 L CA 0.187 54.853 54.840 -0.289 0.000 3.265 62 L CB -2.261 39.716 42.059 -0.137 0.000 1.006 62 L HN 0.491 nan 8.230 nan 0.000 0.808 63 P HA -0.203 nan 4.420 nan 0.000 0.209 63 P C 0.541 177.912 177.300 0.119 0.000 1.080 63 P CA 2.558 65.666 63.100 0.012 0.000 0.971 63 P CB 0.011 31.740 31.700 0.048 0.000 0.768 64 Y N -3.300 117.007 120.300 0.012 0.000 2.928 64 Y HA -0.284 4.266 4.550 0.000 0.000 0.464 64 Y C 0.178 176.084 175.900 0.010 0.000 1.218 64 Y CA 0.178 58.285 58.100 0.010 0.000 2.423 64 Y CB -1.317 37.148 38.460 0.009 0.000 1.255 64 Y HN 0.154 nan 8.280 nan 0.000 0.636 65 E N 0.000 120.301 120.200 0.168 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 56.436 56.400 0.060 0.000 0.976 65 E CB 0.000 29.703 29.700 0.006 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440