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 3i9e_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 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 3 K N 0.810 121.206 120.400 -0.007 0.000 2.405 3 K HA 0.055 4.375 4.320 0.000 0.000 0.273 3 K C 0.722 177.317 176.600 -0.008 0.000 1.116 3 K CA 0.210 56.492 56.287 -0.010 0.000 1.155 3 K CB -0.266 32.225 32.500 -0.014 0.000 0.858 3 K HN 0.368 nan 8.250 nan 0.000 0.477 4 M N 3.962 123.559 119.600 -0.004 0.000 2.240 4 M HA -0.089 4.391 4.480 0.000 0.000 0.346 4 M C -0.238 176.062 176.300 0.000 0.000 1.236 4 M CA 1.211 56.512 55.300 0.002 0.000 0.986 4 M CB 0.374 32.979 32.600 0.008 0.000 1.786 4 M HN 0.374 nan 8.290 nan 0.000 0.457 5 K N 2.516 122.919 120.400 0.005 0.000 2.138 5 K HA 0.327 4.647 4.320 0.000 0.000 0.263 5 K C -0.145 176.464 176.600 0.016 0.000 0.965 5 K CA -0.628 55.660 56.287 0.001 0.000 0.868 5 K CB 1.311 33.805 32.500 -0.009 0.000 1.083 5 K HN 0.702 nan 8.250 nan 0.000 0.443 6 T N -1.053 113.509 114.554 0.014 0.000 2.907 6 T HA 0.007 4.357 4.350 0.000 0.000 0.298 6 T C 0.271 175.000 174.700 0.048 0.000 1.017 6 T CA -0.571 61.554 62.100 0.041 0.000 1.118 6 T CB 0.668 69.556 68.868 0.032 0.000 0.948 6 T HN 0.505 nan 8.240 nan 0.000 0.531 7 H N 3.554 122.630 119.070 0.010 0.000 3.118 7 H HA 0.166 4.722 4.556 0.000 0.000 0.266 7 H C 0.824 176.158 175.328 0.009 0.000 1.465 7 H CA -0.489 55.564 56.048 0.010 0.000 1.460 7 H CB 0.358 30.128 29.762 0.012 0.000 1.661 7 H HN 0.582 nan 8.280 nan 0.000 0.516 8 K N 3.209 123.545 120.400 -0.106 0.000 2.077 8 K HA -0.159 4.161 4.320 0.000 0.000 0.213 8 K C 2.163 178.801 176.600 0.064 0.000 1.051 8 K CA 1.355 57.626 56.287 -0.027 0.000 0.929 8 K CB -0.930 31.529 32.500 -0.069 0.000 0.715 8 K HN 0.763 nan 8.250 nan 0.000 0.451 9 G N 0.595 109.429 108.800 0.057 0.000 2.469 9 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 9 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 9 G C 1.678 176.725 174.900 0.245 0.000 1.150 9 G CA 1.582 46.807 45.100 0.208 0.000 0.763 9 G HN 0.451 nan 8.290 nan 0.000 0.561 10 A N 0.186 123.230 122.820 0.374 0.000 1.970 10 A HA 0.137 4.457 4.320 0.000 0.000 0.216 10 A C 2.180 179.817 177.584 0.089 0.000 1.170 10 A CA 1.839 53.941 52.037 0.108 0.000 0.645 10 A CB -0.300 18.673 19.000 -0.045 0.000 0.816 10 A HN 0.379 nan 8.150 nan 0.000 0.447 11 K N 0.037 120.504 120.400 0.112 0.000 2.283 11 K HA -0.078 4.242 4.320 0.000 0.000 0.202 11 K C 1.687 178.319 176.600 0.054 0.000 1.048 11 K CA 1.194 57.523 56.287 0.070 0.000 0.948 11 K CB -0.105 32.434 32.500 0.064 0.000 0.742 11 K HN 0.400 nan 8.250 nan 0.000 0.458 12 K N 0.214 120.650 120.400 0.060 0.000 2.228 12 K HA -0.077 4.243 4.320 0.000 0.000 0.202 12 K C 1.485 178.108 176.600 0.038 0.000 1.051 12 K CA 1.010 57.323 56.287 0.044 0.000 0.960 12 K CB 0.225 32.751 32.500 0.043 0.000 0.743 12 K HN 0.250 nan 8.250 nan 0.000 0.458 13 R N -0.663 119.862 120.500 0.042 0.000 2.565 13 R HA 0.263 4.603 4.340 0.000 0.000 0.347 13 R C 0.079 176.397 176.300 0.029 0.000 1.010 13 R CA -0.259 55.860 56.100 0.032 0.000 1.126 13 R CB 0.628 30.946 30.300 0.031 0.000 1.331 13 R HN -0.148 nan 8.270 nan 0.000 0.552 14 V N 0.414 120.347 119.914 0.030 0.000 3.156 14 V HA 0.582 4.702 4.120 0.000 0.000 0.310 14 V C -1.637 174.475 176.094 0.029 0.000 1.234 14 V CA -0.895 61.422 62.300 0.028 0.000 1.065 14 V CB 2.629 34.465 31.823 0.022 0.000 1.088 14 V HN 0.160 nan 8.190 nan 0.000 0.451 15 K N 3.106 123.522 120.400 0.027 0.000 2.635 15 K HA 0.337 4.657 4.320 0.000 0.000 0.266 15 K C -1.622 174.988 176.600 0.016 0.000 1.033 15 K CA -0.301 55.999 56.287 0.022 0.000 0.919 15 K CB 1.494 34.004 32.500 0.017 0.000 1.289 15 K HN 0.701 nan 8.250 nan 0.000 0.463 16 I N 3.895 124.475 120.570 0.017 0.000 2.556 16 I HA 0.035 4.205 4.170 0.000 0.000 0.284 16 I C 0.727 176.838 176.117 -0.010 0.000 1.114 16 I CA 0.543 61.847 61.300 0.007 0.000 1.418 16 I CB 0.967 38.976 38.000 0.016 0.000 1.394 16 I HN 0.685 nan 8.210 nan 0.000 0.552 17 T N 3.638 118.175 114.554 -0.030 0.000 2.943 17 T HA 0.518 4.868 4.350 0.000 0.000 0.284 17 T C 1.200 175.868 174.700 -0.053 0.000 1.015 17 T CA -0.178 61.893 62.100 -0.049 0.000 1.042 17 T CB 1.752 70.569 68.868 -0.085 0.000 1.055 17 T HN 0.694 nan 8.240 nan 0.000 0.500 18 A N 2.083 124.872 122.820 -0.053 0.000 1.894 18 A HA -0.187 4.133 4.320 0.000 0.000 0.220 18 A C 2.542 180.090 177.584 -0.060 0.000 1.237 18 A CA 3.175 55.181 52.037 -0.052 0.000 0.660 18 A CB -1.763 17.208 19.000 -0.048 0.000 0.835 18 A HN 1.562 nan 8.150 nan 0.000 0.461 19 S N -1.719 113.943 115.700 -0.064 0.000 2.603 19 S HA 0.359 4.829 4.470 0.000 0.000 0.229 19 S C 1.283 175.849 174.600 -0.057 0.000 0.972 19 S CA 1.136 59.301 58.200 -0.059 0.000 0.935 19 S CB -0.439 62.726 63.200 -0.058 0.000 0.769 19 S HN 2.232 nan 8.310 nan 0.000 0.536 20 G N 0.654 109.419 108.800 -0.059 0.000 2.141 20 G HA2 -0.184 3.776 3.960 0.000 0.000 0.195 20 G HA3 -0.184 3.776 3.960 0.000 0.000 0.195 20 G C -0.238 174.644 174.900 -0.029 0.000 1.012 20 G CA -0.198 44.872 45.100 -0.050 0.000 0.696 20 G HN 0.581 nan 8.290 nan 0.000 0.508 21 K N -0.533 119.845 120.400 -0.036 0.000 2.095 21 K HA 0.702 5.022 4.320 0.000 0.000 0.252 21 K C 0.119 176.723 176.600 0.008 0.000 0.977 21 K CA -0.822 55.460 56.287 -0.008 0.000 0.900 21 K CB 2.254 34.715 32.500 -0.066 0.000 1.060 21 K HN 0.029 nan 8.250 nan 0.000 0.449 22 V N 1.939 121.888 119.914 0.058 0.000 2.483 22 V HA 0.341 4.461 4.120 0.000 0.000 0.295 22 V C -0.612 175.538 176.094 0.093 0.000 1.035 22 V CA -0.816 61.517 62.300 0.055 0.000 0.896 22 V CB 1.732 33.585 31.823 0.051 0.000 0.986 22 V HN 0.418 nan 8.190 nan 0.000 0.447 23 V N 3.881 123.834 119.914 0.065 0.000 2.482 23 V HA 0.859 4.979 4.120 0.000 0.000 0.295 23 V C 0.161 176.294 176.094 0.065 0.000 1.026 23 V CA -0.186 62.165 62.300 0.086 0.000 0.856 23 V CB 1.419 33.268 31.823 0.043 0.000 1.001 23 V HN 1.063 nan 8.190 nan 0.000 0.424 24 A N 5.486 128.351 122.820 0.075 0.000 2.414 24 A HA 0.983 5.303 4.320 0.000 0.000 0.278 24 A C -0.010 177.606 177.584 0.052 0.000 1.228 24 A CA -0.798 51.270 52.037 0.051 0.000 0.857 24 A CB 1.334 20.357 19.000 0.039 0.000 1.389 24 A HN 0.573 nan 8.150 nan 0.000 0.452 25 M N -0.153 119.470 119.600 0.039 0.000 1.981 25 M HA 0.364 4.844 4.480 0.000 0.000 0.168 25 M C -0.152 176.167 176.300 0.033 0.000 1.029 25 M CA 0.493 55.815 55.300 0.036 0.000 1.327 25 M CB -0.617 32.000 32.600 0.029 0.000 0.947 25 M HN 0.409 nan 8.290 nan 0.000 0.663 26 K N 1.738 122.154 120.400 0.028 0.000 2.579 26 K HA 0.250 4.570 4.320 0.000 0.000 0.250 26 K C -1.055 175.559 176.600 0.023 0.000 0.952 26 K CA -0.234 56.066 56.287 0.023 0.000 0.857 26 K CB 0.909 33.422 32.500 0.022 0.000 1.123 26 K HN 0.802 nan 8.250 nan 0.000 0.433 27 T N 0.109 114.675 114.554 0.020 0.000 2.831 27 T HA 0.411 4.761 4.350 0.000 0.000 0.291 27 T C 0.905 175.623 174.700 0.029 0.000 0.981 27 T CA 0.815 62.930 62.100 0.024 0.000 1.174 27 T CB 0.639 69.518 68.868 0.019 0.000 0.929 27 T HN 0.759 nan 8.240 nan 0.000 0.532 28 G N 3.384 112.207 108.800 0.040 0.000 1.924 28 G HA2 -0.028 3.932 3.960 0.000 0.000 0.077 28 G HA3 -0.028 3.932 3.960 0.000 0.000 0.077 28 G C 0.321 175.256 174.900 0.057 0.000 1.448 28 G CA 0.268 45.395 45.100 0.045 0.000 1.087 28 G HN 0.902 nan 8.290 nan 0.000 0.304 29 K N 0.624 121.052 120.400 0.046 0.000 2.591 29 K HA -0.241 4.079 4.320 0.000 0.000 0.098 29 K C 1.040 177.685 176.600 0.075 0.000 0.701 29 K CA 2.079 58.395 56.287 0.049 0.000 0.831 29 K CB -0.434 32.089 32.500 0.039 0.000 0.272 29 K HN 0.802 nan 8.250 nan 0.000 1.065 30 R N 0.758 121.301 120.500 0.073 0.000 3.150 30 R HA -0.162 4.178 4.340 0.000 0.000 0.279 30 R C 0.607 177.018 176.300 0.185 0.000 0.742 30 R CA 2.209 58.367 56.100 0.097 0.000 1.080 30 R CB -1.017 29.321 30.300 0.063 0.000 0.918 30 R HN 0.815 nan 8.270 nan 0.000 0.386 31 H N 1.425 120.519 119.070 0.041 0.000 3.720 31 H HA -0.181 4.375 4.556 0.000 0.000 0.115 31 H C -0.429 174.940 175.328 0.069 0.000 0.631 31 H CA 0.379 56.455 56.048 0.046 0.000 0.729 31 H CB -0.908 28.876 29.762 0.038 0.000 0.369 31 H HN 0.426 nan 8.280 nan 0.000 0.635 32 L N 3.451 124.644 121.223 -0.050 0.000 2.912 32 L HA 0.183 4.523 4.340 0.000 0.000 0.240 32 L C 1.067 177.995 176.870 0.096 0.000 1.262 32 L CA -0.150 54.642 54.840 -0.080 0.000 1.058 32 L CB -0.083 41.902 42.059 -0.123 0.000 1.383 32 L HN 0.326 nan 8.230 nan 0.000 0.512 33 N N 0.536 119.290 118.700 0.090 0.000 2.348 33 N HA -0.254 4.486 4.740 0.000 0.000 0.185 33 N C 1.456 177.012 175.510 0.075 0.000 1.019 33 N CA 1.100 54.190 53.050 0.067 0.000 0.880 33 N CB -0.128 38.389 38.487 0.050 0.000 0.965 33 N HN 0.582 nan 8.380 nan 0.000 0.437 34 W N 1.620 122.900 121.300 -0.034 0.000 2.285 34 W HA -0.316 4.344 4.660 0.000 0.000 0.361 34 W C -0.023 176.484 176.519 -0.020 0.000 1.651 34 W CA 2.051 59.379 57.345 -0.030 0.000 1.687 34 W CB -0.494 28.940 29.460 -0.044 0.000 0.965 34 W HN 0.030 nan 8.180 nan 0.000 0.471 35 Q N 1.202 120.489 119.800 -0.854 0.000 3.345 35 Q HA 0.284 4.624 4.340 0.000 0.000 0.204 35 Q C -1.262 174.329 176.000 -0.681 0.000 0.847 35 Q CA -0.212 54.967 55.803 -1.041 0.000 0.780 35 Q CB 1.131 28.908 28.738 -1.601 0.000 1.426 35 Q HN 0.381 nan 8.270 nan 0.000 0.460 36 K N 0.091 120.297 120.400 -0.322 0.000 2.221 36 K HA 0.594 4.914 4.320 0.000 0.000 0.243 36 K C 0.394 176.895 176.600 -0.165 0.000 0.968 36 K CA -0.608 55.573 56.287 -0.177 0.000 0.846 36 K CB 1.290 33.743 32.500 -0.079 0.000 1.141 36 K HN 0.534 nan 8.250 nan 0.000 0.434 37 S N -0.367 115.264 115.700 -0.116 0.000 2.572 37 S HA 0.000 4.470 4.470 0.000 0.000 0.267 37 S C 1.289 175.842 174.600 -0.078 0.000 1.361 37 S CA -0.058 58.084 58.200 -0.095 0.000 1.009 37 S CB 0.731 63.892 63.200 -0.065 0.000 0.888 37 S HN 0.798 nan 8.310 nan 0.000 0.553 38 G N 0.634 109.394 108.800 -0.067 0.000 2.421 38 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 38 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 38 G C 1.258 176.137 174.900 -0.036 0.000 1.143 38 G CA 0.339 45.408 45.100 -0.051 0.000 0.784 38 G HN 0.697 nan 8.290 nan 0.000 0.541 39 K N 0.536 120.915 120.400 -0.035 0.000 2.442 39 K HA -0.057 4.263 4.320 0.000 0.000 0.198 39 K C 1.897 178.484 176.600 -0.022 0.000 1.044 39 K CA 0.989 57.261 56.287 -0.025 0.000 0.948 39 K CB 0.102 32.588 32.500 -0.024 0.000 0.762 39 K HN 0.357 nan 8.250 nan 0.000 0.472 40 E N 0.623 120.805 120.200 -0.029 0.000 2.045 40 E HA -0.006 4.344 4.350 0.000 0.000 0.195 40 E C 1.911 178.503 176.600 -0.014 0.000 0.953 40 E CA 1.096 57.483 56.400 -0.022 0.000 0.859 40 E CB -0.311 29.370 29.700 -0.032 0.000 0.854 40 E HN 0.263 nan 8.360 nan 0.000 0.471 41 I N -0.420 120.140 120.570 -0.018 0.000 2.367 41 I HA -0.339 3.831 4.170 0.000 0.000 0.256 41 I C 2.410 178.526 176.117 -0.003 0.000 1.132 41 I CA 1.823 63.119 61.300 -0.007 0.000 1.397 41 I CB -0.368 37.625 38.000 -0.012 0.000 1.074 41 I HN 0.019 nan 8.210 nan 0.000 0.435 42 R N 1.101 121.596 120.500 -0.008 0.000 2.090 42 R HA -0.119 4.221 4.340 0.000 0.000 0.228 42 R C 2.019 178.320 176.300 0.002 0.000 1.110 42 R CA 1.120 57.218 56.100 -0.004 0.000 0.973 42 R CB -0.134 30.161 30.300 -0.008 0.000 0.869 42 R HN 0.391 nan 8.270 nan 0.000 0.440 43 Q N 0.396 120.196 119.800 0.000 0.000 2.362 43 Q HA 0.001 4.341 4.340 0.000 0.000 0.215 43 Q C -0.749 175.258 176.000 0.010 0.000 0.944 43 Q CA 0.656 56.462 55.803 0.005 0.000 0.964 43 Q CB 0.347 29.085 28.738 0.001 0.000 0.998 43 Q HN -0.079 nan 8.270 nan 0.000 0.488 44 K N -0.307 120.101 120.400 0.013 0.000 2.526 44 K HA 0.384 4.704 4.320 0.000 0.000 0.214 44 K C -0.209 176.404 176.600 0.022 0.000 1.088 44 K CA -0.187 56.111 56.287 0.018 0.000 1.058 44 K CB 0.986 33.498 32.500 0.019 0.000 1.653 44 K HN 0.194 nan 8.250 nan 0.000 0.521 45 G N 0.325 109.141 108.800 0.027 0.000 2.938 45 G HA2 0.417 4.377 3.960 0.000 0.000 0.258 45 G HA3 0.417 4.377 3.960 0.000 0.000 0.258 45 G C -0.136 174.790 174.900 0.043 0.000 1.356 45 G CA -0.724 44.395 45.100 0.032 0.000 1.052 45 G HN 0.350 nan 8.290 nan 0.000 0.550 46 R N -0.518 120.013 120.500 0.052 0.000 3.228 46 R HA 0.519 4.859 4.340 0.000 0.000 0.219 46 R C -0.141 176.225 176.300 0.109 0.000 1.071 46 R CA 0.532 56.675 56.100 0.070 0.000 1.103 46 R CB 0.105 30.444 30.300 0.064 0.000 0.854 46 R HN 0.755 nan 8.270 nan 0.000 0.479 47 K N -1.477 119.029 120.400 0.177 0.000 3.423 47 K HA 0.152 4.472 4.320 0.000 0.000 0.374 47 K C -1.905 174.926 176.600 0.385 0.000 1.110 47 K CA -0.773 55.680 56.287 0.277 0.000 0.868 47 K CB 0.037 32.589 32.500 0.087 0.000 1.445 47 K HN 0.365 nan 8.250 nan 0.000 0.454 48 F N 0.334 120.283 119.950 -0.002 0.000 2.499 48 F HA 0.655 5.182 4.527 0.000 0.000 0.333 48 F C -0.020 175.778 175.800 -0.004 0.000 1.138 48 F CA -1.373 56.625 58.000 -0.004 0.000 0.945 48 F CB 0.495 39.492 39.000 -0.004 0.000 1.181 48 F HN 0.453 nan 8.300 nan 0.000 0.435 49 V N 1.576 121.535 119.914 0.076 0.000 3.566 49 V HA 0.514 4.634 4.120 0.000 0.000 0.301 49 V C -0.293 175.812 176.094 0.018 0.000 1.105 49 V CA -0.453 61.851 62.300 0.007 0.000 1.142 49 V CB 0.990 32.825 31.823 0.020 0.000 1.107 49 V HN 0.918 nan 8.190 nan 0.000 0.481 50 L N 0.682 121.902 121.223 -0.005 0.000 2.591 50 L HA 0.697 5.037 4.340 0.000 0.000 0.257 50 L C 0.301 177.172 176.870 0.002 0.000 0.935 50 L CA 0.315 55.161 54.840 0.010 0.000 0.873 50 L CB 1.310 43.364 42.059 -0.007 0.000 1.397 50 L HN 1.821 nan 8.230 nan 0.000 0.414 51 A N 3.106 125.932 122.820 0.011 0.000 2.816 51 A HA -0.250 4.070 4.320 0.000 0.000 0.270 51 A C 0.884 178.468 177.584 0.001 0.000 1.413 51 A CA 2.060 54.100 52.037 0.005 0.000 0.866 51 A CB -1.861 17.139 19.000 0.000 0.000 1.032 51 A HN 1.142 nan 8.150 nan 0.000 0.642 52 K N -1.425 118.977 120.400 0.002 0.000 2.617 52 K HA 0.197 4.517 4.320 0.000 0.000 0.184 52 K C -1.897 174.702 176.600 -0.001 0.000 1.295 52 K CA 0.531 56.817 56.287 -0.003 0.000 1.112 52 K CB 0.585 33.080 32.500 -0.008 0.000 1.069 52 K HN 0.323 nan 8.250 nan 0.000 0.570 53 P HA 0.169 nan 4.420 nan 0.000 0.269 53 P C 0.398 177.703 177.300 0.008 0.000 1.231 53 P CA 0.231 63.338 63.100 0.012 0.000 0.865 53 P CB 0.821 32.539 31.700 0.030 0.000 1.243 54 E N 1.022 121.228 120.200 0.008 0.000 2.147 54 E HA -0.196 4.154 4.350 0.000 0.000 0.199 54 E C 2.108 178.710 176.600 0.005 0.000 1.005 54 E CA 1.619 58.024 56.400 0.007 0.000 0.810 54 E CB -0.475 29.229 29.700 0.006 0.000 0.736 54 E HN 0.218 nan 8.360 nan 0.000 0.460 55 A N 1.303 124.122 122.820 -0.002 0.000 1.865 55 A HA -0.268 4.052 4.320 0.000 0.000 0.217 55 A C 1.998 179.573 177.584 -0.015 0.000 1.191 55 A CA 1.804 53.836 52.037 -0.010 0.000 0.623 55 A CB -0.437 18.552 19.000 -0.019 0.000 0.826 55 A HN 0.088 nan 8.150 nan 0.000 0.444 56 E N -0.374 119.815 120.200 -0.018 0.000 2.007 56 E HA -0.129 4.221 4.350 0.000 0.000 0.194 56 E C 2.189 178.793 176.600 0.006 0.000 0.999 56 E CA 1.176 57.564 56.400 -0.020 0.000 0.811 56 E CB -0.316 29.376 29.700 -0.014 0.000 0.762 56 E HN 0.470 nan 8.360 nan 0.000 0.450 57 R N 0.122 120.630 120.500 0.015 0.000 2.208 57 R HA -0.222 4.118 4.340 0.000 0.000 0.262 57 R C 2.126 178.450 176.300 0.041 0.000 1.166 57 R CA 1.371 57.488 56.100 0.027 0.000 0.987 57 R CB -0.530 29.779 30.300 0.016 0.000 0.887 57 R HN 0.259 nan 8.270 nan 0.000 0.459 58 I N 0.726 121.315 120.570 0.030 0.000 2.439 58 I HA -0.188 3.982 4.170 0.000 0.000 0.251 58 I C 1.798 177.942 176.117 0.045 0.000 1.139 58 I CA 1.321 62.644 61.300 0.038 0.000 1.438 58 I CB -0.384 37.632 38.000 0.025 0.000 1.085 58 I HN 0.179 nan 8.210 nan 0.000 0.427 59 K N 0.289 120.711 120.400 0.036 0.000 2.400 59 K HA 0.100 4.420 4.320 0.000 0.000 0.194 59 K C 1.079 177.728 176.600 0.081 0.000 1.033 59 K CA 0.341 56.664 56.287 0.059 0.000 1.021 59 K CB 0.315 32.838 32.500 0.038 0.000 0.808 59 K HN 0.246 nan 8.250 nan 0.000 0.505 60 L N 2.079 123.344 121.223 0.070 0.000 3.036 60 L HA 0.222 4.562 4.340 0.000 0.000 0.237 60 L C -0.388 176.539 176.870 0.095 0.000 1.319 60 L CA -0.278 54.609 54.840 0.079 0.000 1.112 60 L CB 0.133 42.235 42.059 0.071 0.000 1.480 60 L HN 0.009 nan 8.230 nan 0.000 0.506 61 L N 0.974 122.248 121.223 0.084 0.000 2.315 61 L HA 0.172 4.512 4.340 0.000 0.000 0.283 61 L C 0.510 177.403 176.870 0.039 0.000 1.089 61 L CA 0.246 55.144 54.840 0.096 0.000 0.833 61 L CB 1.035 43.141 42.059 0.077 0.000 1.170 61 L HN 0.395 nan 8.230 nan 0.000 0.442 62 L N 1.558 122.778 121.223 -0.004 0.000 1.702 62 L HA -0.172 4.168 4.340 0.000 0.000 0.501 62 L C -1.446 175.354 176.870 -0.117 0.000 0.741 62 L CA 0.147 54.899 54.840 -0.148 0.000 2.904 62 L CB -1.536 40.475 42.059 -0.079 0.000 0.906 62 L HN 0.440 nan 8.230 nan 0.000 0.683 63 P HA -0.086 nan 4.420 nan 0.000 0.211 63 P C 0.612 178.012 177.300 0.166 0.000 1.179 63 P CA 2.182 65.320 63.100 0.063 0.000 0.910 63 P CB 0.087 31.834 31.700 0.079 0.000 0.785 64 Y N -2.188 118.117 120.300 0.008 0.000 2.904 64 Y HA -0.354 4.196 4.550 0.000 0.000 0.466 64 Y C 0.326 176.227 175.900 0.002 0.000 1.203 64 Y CA 0.715 58.817 58.100 0.004 0.000 2.489 64 Y CB -1.401 37.061 38.460 0.003 0.000 1.237 64 Y HN 0.140 nan 8.280 nan 0.000 0.633 65 E N 0.000 120.324 120.200 0.207 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 56.453 56.400 0.089 0.000 0.976 65 E CB 0.000 29.713 29.700 0.021 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440