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 3knm_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 0.000 177.303 177.300 0.006 0.000 1.155 2 P CA 0.000 63.103 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 0.618 121.021 120.400 0.006 0.000 2.454 3 K HA -0.088 4.232 4.320 -0.000 0.000 0.261 3 K C 0.238 176.843 176.600 0.009 0.000 1.053 3 K CA 0.587 56.879 56.287 0.007 0.000 1.159 3 K CB -0.153 32.351 32.500 0.007 0.000 0.786 3 K HN 0.405 nan 8.250 nan 0.000 0.485 4 M N 4.735 124.342 119.600 0.011 0.000 2.185 4 M HA 0.077 4.557 4.480 -0.000 0.000 0.357 4 M C -0.313 175.997 176.300 0.016 0.000 1.260 4 M CA 0.136 55.445 55.300 0.014 0.000 1.124 4 M CB 0.552 33.162 32.600 0.016 0.000 1.600 4 M HN 0.343 nan 8.290 nan 0.000 0.467 5 K N 2.732 123.141 120.400 0.015 0.000 2.249 5 K HA 0.222 4.542 4.320 -0.000 0.000 0.280 5 K C 0.040 176.653 176.600 0.020 0.000 1.033 5 K CA -0.393 55.901 56.287 0.011 0.000 0.946 5 K CB 0.684 33.184 32.500 -0.001 0.000 1.005 5 K HN 0.671 nan 8.250 nan 0.000 0.469 6 T N -0.580 113.985 114.554 0.019 0.000 2.901 6 T HA -0.042 4.308 4.350 -0.000 0.000 0.301 6 T C 0.367 175.076 174.700 0.015 0.000 1.012 6 T CA -0.537 61.583 62.100 0.033 0.000 1.135 6 T CB 0.538 69.429 68.868 0.039 0.000 0.936 6 T HN 0.497 nan 8.240 nan 0.000 0.539 7 H N 2.930 121.992 119.070 -0.013 0.000 3.216 7 H HA 0.148 4.704 4.556 -0.000 0.000 0.263 7 H C 0.976 176.294 175.328 -0.017 0.000 1.601 7 H CA -0.262 55.776 56.048 -0.017 0.000 1.509 7 H CB 0.341 30.088 29.762 -0.026 0.000 1.759 7 H HN 0.693 nan 8.280 nan 0.000 0.533 8 K N 2.815 123.074 120.400 -0.235 0.000 2.077 8 K HA -0.161 4.159 4.320 -0.000 0.000 0.213 8 K C 2.235 178.794 176.600 -0.068 0.000 1.051 8 K CA 1.600 57.812 56.287 -0.125 0.000 0.929 8 K CB -0.633 31.789 32.500 -0.131 0.000 0.715 8 K HN 0.760 nan 8.250 nan 0.000 0.451 9 G N -0.502 108.204 108.800 -0.157 0.000 2.462 9 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 9 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 9 G C 1.480 176.506 174.900 0.209 0.000 1.121 9 G CA 1.236 46.392 45.100 0.093 0.000 0.758 9 G HN 0.442 nan 8.290 nan 0.000 0.559 10 A N 1.055 124.089 122.820 0.356 0.000 1.831 10 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 10 A C 2.176 179.780 177.584 0.033 0.000 1.223 10 A CA 1.991 54.102 52.037 0.123 0.000 0.604 10 A CB -0.651 18.388 19.000 0.064 0.000 0.878 10 A HN 0.355 nan 8.150 nan 0.000 0.450 11 K N 0.331 120.737 120.400 0.010 0.000 2.148 11 K HA -0.260 4.060 4.320 -0.000 0.000 0.213 11 K C 1.181 177.788 176.600 0.012 0.000 1.050 11 K CA 2.205 58.471 56.287 -0.034 0.000 0.932 11 K CB -0.309 32.201 32.500 0.015 0.000 0.717 11 K HN 0.392 nan 8.250 nan 0.000 0.462 12 K N 0.581 120.998 120.400 0.028 0.000 2.668 12 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 12 K C 0.025 176.641 176.600 0.026 0.000 1.016 12 K CA 0.645 56.950 56.287 0.030 0.000 1.131 12 K CB -0.090 32.424 32.500 0.023 0.000 0.891 12 K HN 0.406 nan 8.250 nan 0.000 0.499 13 R N -1.774 118.736 120.500 0.017 0.000 2.437 13 R HA 0.141 4.481 4.340 -0.000 0.000 0.201 13 R C -1.259 175.039 176.300 -0.003 0.000 0.911 13 R CA -0.472 55.636 56.100 0.013 0.000 1.040 13 R CB -0.326 29.983 30.300 0.016 0.000 1.264 13 R HN -0.022 nan 8.270 nan 0.000 0.696 14 V N 0.282 120.186 119.914 -0.017 0.000 3.002 14 V HA 0.367 4.487 4.120 -0.000 0.000 0.259 14 V C -2.009 174.042 176.094 -0.071 0.000 1.748 14 V CA -0.739 61.539 62.300 -0.038 0.000 0.954 14 V CB 2.244 34.028 31.823 -0.064 0.000 1.323 14 V HN 0.419 nan 8.190 nan 0.000 0.458 15 K N 5.911 126.294 120.400 -0.028 0.000 2.376 15 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 15 K C -0.771 175.819 176.600 -0.018 0.000 0.939 15 K CA -0.744 55.548 56.287 0.010 0.000 0.809 15 K CB 1.767 34.343 32.500 0.127 0.000 1.121 15 K HN 0.870 nan 8.250 nan 0.000 0.425 16 I N 3.060 123.589 120.570 -0.068 0.000 2.371 16 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 16 I C -0.640 175.541 176.117 0.108 0.000 1.028 16 I CA 0.098 61.386 61.300 -0.021 0.000 1.345 16 I CB 1.503 39.454 38.000 -0.081 0.000 1.407 16 I HN 0.619 nan 8.210 nan 0.000 0.501 17 T N 4.822 119.418 114.554 0.069 0.000 2.888 17 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 17 T C 1.230 175.971 174.700 0.068 0.000 1.017 17 T CA 0.090 62.243 62.100 0.088 0.000 1.022 17 T CB 1.657 70.584 68.868 0.098 0.000 1.013 17 T HN 0.974 nan 8.240 nan 0.000 0.465 18 A N 3.657 126.518 122.820 0.068 0.000 1.813 18 A HA -0.268 4.052 4.320 -0.000 0.000 0.282 18 A C 2.445 180.054 177.584 0.043 0.000 2.939 18 A CA 3.407 55.475 52.037 0.052 0.000 0.824 18 A CB -1.909 17.121 19.000 0.049 0.000 0.815 18 A HN 0.967 nan 8.150 nan 0.000 0.565 19 S N -2.626 113.102 115.700 0.047 0.000 2.335 19 S HA 0.320 4.790 4.470 -0.000 0.000 0.217 19 S C 1.726 176.336 174.600 0.016 0.000 1.032 19 S CA 1.827 60.048 58.200 0.036 0.000 0.985 19 S CB -0.190 63.042 63.200 0.052 0.000 0.896 19 S HN 1.963 nan 8.310 nan 0.000 0.445 20 G N 0.327 109.129 108.800 0.004 0.000 3.732 20 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.220 20 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.220 20 G C -0.261 174.601 174.900 -0.064 0.000 0.903 20 G CA -0.712 44.377 45.100 -0.019 0.000 0.896 20 G HN 0.328 nan 8.290 nan 0.000 0.685 21 K N 0.455 120.809 120.400 -0.077 0.000 2.397 21 K HA 0.441 4.761 4.320 -0.000 0.000 0.265 21 K C -0.167 176.344 176.600 -0.147 0.000 0.982 21 K CA 0.147 56.315 56.287 -0.198 0.000 0.931 21 K CB 1.521 33.932 32.500 -0.147 0.000 0.943 21 K HN -0.005 nan 8.250 nan 0.000 0.501 22 V N 2.736 122.513 119.914 -0.228 0.000 2.350 22 V HA 0.162 4.282 4.120 -0.000 0.000 0.285 22 V C -0.551 175.509 176.094 -0.057 0.000 1.014 22 V CA -0.916 61.310 62.300 -0.124 0.000 0.831 22 V CB 1.514 33.255 31.823 -0.136 0.000 1.000 22 V HN 0.426 nan 8.190 nan 0.000 0.433 23 V N 4.753 124.685 119.914 0.030 0.000 2.333 23 V HA 0.772 4.892 4.120 -0.000 0.000 0.274 23 V C 0.569 176.701 176.094 0.062 0.000 1.028 23 V CA -0.272 62.093 62.300 0.109 0.000 0.851 23 V CB 1.082 32.989 31.823 0.139 0.000 1.000 23 V HN 0.944 nan 8.190 nan 0.000 0.456 24 A N 6.107 128.965 122.820 0.063 0.000 2.288 24 A HA 0.883 5.203 4.320 -0.000 0.000 0.328 24 A C 0.296 177.909 177.584 0.049 0.000 1.123 24 A CA -0.758 51.302 52.037 0.038 0.000 0.861 24 A CB 1.153 20.167 19.000 0.023 0.000 1.272 24 A HN 0.626 nan 8.150 nan 0.000 0.490 25 M N 0.073 119.694 119.600 0.036 0.000 1.981 25 M HA 0.280 4.760 4.480 -0.000 0.000 0.168 25 M C -0.024 176.297 176.300 0.034 0.000 1.029 25 M CA 0.493 55.814 55.300 0.035 0.000 1.327 25 M CB -0.245 32.373 32.600 0.029 0.000 0.947 25 M HN 0.469 nan 8.290 nan 0.000 0.663 26 K N 1.546 121.964 120.400 0.029 0.000 2.502 26 K HA 0.281 4.601 4.320 -0.000 0.000 0.254 26 K C -1.008 175.608 176.600 0.027 0.000 0.947 26 K CA -0.188 56.115 56.287 0.028 0.000 0.834 26 K CB 1.303 33.817 32.500 0.023 0.000 1.112 26 K HN 0.793 nan 8.250 nan 0.000 0.427 27 T N -0.948 113.622 114.554 0.028 0.000 2.913 27 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 27 T C 0.959 175.680 174.700 0.035 0.000 1.029 27 T CA 0.449 62.568 62.100 0.031 0.000 1.104 27 T CB 1.405 70.290 68.868 0.029 0.000 0.964 27 T HN 0.710 nan 8.240 nan 0.000 0.532 28 G N 2.097 110.924 108.800 0.046 0.000 3.259 28 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 28 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 28 G C -0.002 174.935 174.900 0.063 0.000 0.993 28 G CA -0.106 45.023 45.100 0.048 0.000 0.836 28 G HN 1.083 nan 8.290 nan 0.000 0.514 29 K N -0.120 120.320 120.400 0.068 0.000 3.029 29 K HA 0.663 4.983 4.320 -0.000 0.000 0.169 29 K C 0.445 177.103 176.600 0.096 0.000 1.090 29 K CA -0.940 55.396 56.287 0.082 0.000 0.883 29 K CB 1.105 33.638 32.500 0.055 0.000 1.080 29 K HN -0.009 nan 8.250 nan 0.000 0.613 30 R N 1.283 121.866 120.500 0.139 0.000 2.476 30 R HA 0.052 4.392 4.340 -0.000 0.000 0.276 30 R C 0.016 176.439 176.300 0.205 0.000 0.941 30 R CA 0.539 56.703 56.100 0.106 0.000 1.088 30 R CB -0.082 30.228 30.300 0.017 0.000 1.216 30 R HN 0.877 nan 8.270 nan 0.000 0.533 31 H N -2.168 116.933 119.070 0.051 0.000 3.940 31 H HA 0.018 4.574 4.556 -0.000 0.000 0.276 31 H C 0.057 175.440 175.328 0.093 0.000 1.001 31 H CA -0.272 55.813 56.048 0.061 0.000 1.090 31 H CB -0.730 29.056 29.762 0.039 0.000 3.607 31 H HN -0.082 nan 8.280 nan 0.000 0.746 32 L N 1.230 122.487 121.223 0.057 0.000 2.121 32 L HA 0.115 4.455 4.340 -0.000 0.000 0.200 32 L C 0.498 177.477 176.870 0.182 0.000 1.132 32 L CA 0.656 55.504 54.840 0.014 0.000 0.782 32 L CB -1.513 40.578 42.059 0.052 0.000 0.940 32 L HN 0.197 nan 8.230 nan 0.000 0.458 33 N N 0.816 119.598 118.700 0.137 0.000 1.661 33 N HA -0.233 4.507 4.740 -0.000 0.000 0.359 33 N C 0.022 175.695 175.510 0.271 0.000 1.219 33 N CA 1.221 54.344 53.050 0.120 0.000 0.775 33 N CB -0.333 38.203 38.487 0.082 0.000 0.987 33 N HN 0.763 nan 8.380 nan 0.000 0.521 34 W N -0.130 121.163 121.300 -0.012 0.000 0.540 34 W HA -0.014 4.646 4.660 0.000 0.000 0.133 34 W C -0.695 175.817 176.519 -0.011 0.000 0.586 34 W CA 0.299 57.638 57.345 -0.010 0.000 0.198 34 W CB -0.616 28.834 29.460 -0.016 0.000 0.611 34 W HN 0.646 nan 8.180 nan 0.000 0.313 35 Q N 3.340 122.463 119.800 -1.127 0.000 3.075 35 Q HA 0.479 4.819 4.340 -0.000 0.000 0.318 35 Q C -1.295 174.385 176.000 -0.533 0.000 0.907 35 Q CA -0.021 55.130 55.803 -1.086 0.000 0.882 35 Q CB 0.376 28.146 28.738 -1.613 0.000 1.386 35 Q HN 0.171 nan 8.270 nan 0.000 0.408 36 K N 0.785 120.998 120.400 -0.312 0.000 2.565 36 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 36 K C -0.690 175.839 176.600 -0.118 0.000 0.958 36 K CA -0.593 55.588 56.287 -0.177 0.000 0.806 36 K CB 1.771 34.204 32.500 -0.112 0.000 1.194 36 K HN 0.589 nan 8.250 nan 0.000 0.434 37 S N 0.559 116.200 115.700 -0.098 0.000 2.553 37 S HA -0.044 4.426 4.470 -0.000 0.000 0.271 37 S C 1.399 175.970 174.600 -0.049 0.000 1.362 37 S CA 0.168 58.327 58.200 -0.069 0.000 1.010 37 S CB 0.677 63.843 63.200 -0.057 0.000 0.865 37 S HN 0.839 nan 8.310 nan 0.000 0.543 38 G N 0.818 109.596 108.800 -0.037 0.000 2.422 38 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 38 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 38 G C 1.217 176.104 174.900 -0.023 0.000 1.146 38 G CA 0.922 46.007 45.100 -0.025 0.000 0.769 38 G HN 0.812 nan 8.290 nan 0.000 0.547 39 K N 0.395 120.780 120.400 -0.026 0.000 1.988 39 K HA -0.199 4.121 4.320 -0.000 0.000 0.221 39 K C 2.218 178.805 176.600 -0.021 0.000 1.053 39 K CA 1.806 58.079 56.287 -0.023 0.000 0.959 39 K CB -0.382 32.102 32.500 -0.025 0.000 0.728 39 K HN 0.346 nan 8.250 nan 0.000 0.447 40 E N 0.400 120.584 120.200 -0.028 0.000 2.094 40 E HA -0.292 4.058 4.350 -0.000 0.000 0.232 40 E C 2.125 178.717 176.600 -0.013 0.000 1.055 40 E CA 2.402 58.788 56.400 -0.024 0.000 0.923 40 E CB -0.432 29.246 29.700 -0.037 0.000 0.815 40 E HN 0.368 nan 8.360 nan 0.000 0.502 41 I N 0.252 120.815 120.570 -0.012 0.000 2.053 41 I HA -0.385 3.785 4.170 -0.000 0.000 0.236 41 I C 2.917 179.035 176.117 0.001 0.000 1.038 41 I CA 1.797 63.097 61.300 0.000 0.000 1.304 41 I CB -0.559 37.443 38.000 0.003 0.000 1.023 41 I HN 0.264 nan 8.210 nan 0.000 0.395 42 R N 1.252 121.751 120.500 -0.003 0.000 2.190 42 R HA -0.274 4.066 4.340 -0.000 0.000 0.255 42 R C 1.394 177.693 176.300 -0.003 0.000 1.143 42 R CA 2.000 58.098 56.100 -0.003 0.000 0.965 42 R CB -0.441 29.855 30.300 -0.007 0.000 0.889 42 R HN 0.511 nan 8.270 nan 0.000 0.448 43 Q N 0.734 120.531 119.800 -0.005 0.000 2.634 43 Q HA -0.009 4.331 4.340 -0.000 0.000 0.222 43 Q C -0.624 175.376 176.000 -0.000 0.000 1.004 43 Q CA 0.453 56.253 55.803 -0.006 0.000 0.965 43 Q CB 0.257 28.990 28.738 -0.009 0.000 1.586 43 Q HN 0.039 nan 8.270 nan 0.000 0.409 44 K N 0.534 120.936 120.400 0.004 0.000 2.954 44 K HA 0.309 4.629 4.320 -0.000 0.000 0.171 44 K C -0.509 176.098 176.600 0.011 0.000 1.079 44 K CA -0.162 56.131 56.287 0.010 0.000 0.908 44 K CB 1.300 33.809 32.500 0.016 0.000 1.142 44 K HN 0.272 nan 8.250 nan 0.000 0.613 45 G N 0.422 109.226 108.800 0.007 0.000 2.448 45 G HA2 0.437 4.397 3.960 -0.000 0.000 0.324 45 G HA3 0.437 4.397 3.960 -0.000 0.000 0.324 45 G C -0.571 174.336 174.900 0.012 0.000 1.203 45 G CA -0.844 44.261 45.100 0.008 0.000 0.954 45 G HN 0.328 nan 8.290 nan 0.000 0.480 46 R N -0.010 120.503 120.500 0.021 0.000 2.531 46 R HA 0.008 4.348 4.340 -0.000 0.000 0.273 46 R C 0.584 176.905 176.300 0.034 0.000 0.974 46 R CA 1.314 57.435 56.100 0.036 0.000 1.088 46 R CB 0.144 30.471 30.300 0.046 0.000 0.880 46 R HN 0.787 nan 8.270 nan 0.000 0.426 47 K N 0.523 120.965 120.400 0.069 0.000 2.175 47 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 47 K C -0.727 176.021 176.600 0.248 0.000 1.026 47 K CA -0.964 55.372 56.287 0.081 0.000 0.866 47 K CB 0.794 33.333 32.500 0.064 0.000 1.474 47 K HN 0.289 nan 8.250 nan 0.000 0.442 48 F N 0.013 119.962 119.950 -0.001 0.000 2.317 48 F HA 0.579 5.106 4.527 -0.000 0.000 0.266 48 F C -0.106 175.690 175.800 -0.006 0.000 0.913 48 F CA -0.400 57.599 58.000 -0.003 0.000 1.117 48 F CB 1.722 40.721 39.000 -0.002 0.000 1.980 48 F HN 0.373 nan 8.300 nan 0.000 0.600 49 V N 0.327 120.299 119.914 0.097 0.000 2.885 49 V HA 0.369 4.488 4.120 -0.000 0.000 0.254 49 V C -2.094 173.933 176.094 -0.111 0.000 1.772 49 V CA -1.203 61.091 62.300 -0.011 0.000 0.915 49 V CB 0.900 32.695 31.823 -0.046 0.000 1.342 49 V HN 0.514 nan 8.190 nan 0.000 0.459 50 L N 2.961 124.146 121.223 -0.063 0.000 2.409 50 L HA 1.031 5.371 4.340 -0.000 0.000 0.262 50 L C 0.898 177.732 176.870 -0.060 0.000 0.992 50 L CA 0.866 55.655 54.840 -0.084 0.000 0.817 50 L CB 1.669 43.711 42.059 -0.029 0.000 1.350 50 L HN 2.692 nan 8.230 nan 0.000 0.411 51 A N 2.894 125.674 122.820 -0.065 0.000 2.068 51 A HA -0.391 3.929 4.320 -0.000 0.000 0.231 51 A C 1.731 179.284 177.584 -0.052 0.000 0.430 51 A CA 2.141 54.148 52.037 -0.049 0.000 1.105 51 A CB -1.742 17.240 19.000 -0.031 0.000 1.437 51 A HN 0.777 nan 8.150 nan 0.000 0.706 52 K N 0.203 120.573 120.400 -0.051 0.000 2.365 52 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 52 K C -0.799 175.761 176.600 -0.067 0.000 1.045 52 K CA 1.159 57.415 56.287 -0.051 0.000 0.962 52 K CB -0.234 32.241 32.500 -0.041 0.000 0.759 52 K HN 0.685 nan 8.250 nan 0.000 0.469 53 P HA 0.019 nan 4.420 nan 0.000 0.228 53 P C 0.298 177.543 177.300 -0.091 0.000 1.166 53 P CA 0.800 63.841 63.100 -0.098 0.000 0.812 53 P CB 0.444 32.062 31.700 -0.137 0.000 0.857 54 E N 0.980 121.131 120.200 -0.082 0.000 2.110 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 54 E C 2.267 178.831 176.600 -0.060 0.000 0.988 54 E CA 1.604 57.964 56.400 -0.067 0.000 0.804 54 E CB -0.769 28.897 29.700 -0.056 0.000 0.745 54 E HN 0.211 nan 8.360 nan 0.000 0.458 55 A N 1.018 123.801 122.820 -0.061 0.000 1.873 55 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 55 A C 2.144 179.685 177.584 -0.072 0.000 1.186 55 A CA 1.595 53.596 52.037 -0.060 0.000 0.616 55 A CB -0.481 18.483 19.000 -0.058 0.000 0.823 55 A HN 0.167 nan 8.150 nan 0.000 0.442 56 E N 0.103 120.254 120.200 -0.082 0.000 2.097 56 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 56 E C 2.179 178.723 176.600 -0.092 0.000 1.000 56 E CA 1.798 58.141 56.400 -0.095 0.000 0.804 56 E CB -0.198 29.445 29.700 -0.095 0.000 0.740 56 E HN 0.587 nan 8.360 nan 0.000 0.454 57 R N -0.254 120.196 120.500 -0.084 0.000 2.090 57 R HA 0.023 4.363 4.340 -0.000 0.000 0.228 57 R C 2.282 178.549 176.300 -0.054 0.000 1.110 57 R CA 1.105 57.158 56.100 -0.078 0.000 0.973 57 R CB -0.251 30.007 30.300 -0.069 0.000 0.869 57 R HN 0.283 nan 8.270 nan 0.000 0.440 58 I N 1.411 121.953 120.570 -0.046 0.000 2.623 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.261 58 I C 0.841 176.946 176.117 -0.020 0.000 1.204 58 I CA 1.567 62.850 61.300 -0.029 0.000 1.444 58 I CB -0.359 37.623 38.000 -0.030 0.000 1.094 58 I HN 0.164 nan 8.210 nan 0.000 0.451 59 K N 0.625 121.008 120.400 -0.028 0.000 2.410 59 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 59 K C 0.056 176.670 176.600 0.022 0.000 1.023 59 K CA 0.175 56.465 56.287 0.004 0.000 1.149 59 K CB 0.406 32.895 32.500 -0.018 0.000 0.859 59 K HN 0.210 nan 8.250 nan 0.000 0.514 60 L N 1.602 122.820 121.223 -0.008 0.000 2.448 60 L HA 0.208 4.548 4.340 -0.000 0.000 0.257 60 L C -0.201 176.677 176.870 0.015 0.000 1.504 60 L CA -0.287 54.546 54.840 -0.011 0.000 0.852 60 L CB 0.682 42.674 42.059 -0.112 0.000 1.051 60 L HN 0.016 nan 8.230 nan 0.000 0.518 61 L N -1.005 120.236 121.223 0.030 0.000 2.269 61 L HA 0.195 4.535 4.340 -0.000 0.000 0.200 61 L C 1.961 178.862 176.870 0.052 0.000 1.069 61 L CA 0.811 55.672 54.840 0.035 0.000 0.804 61 L CB -0.786 41.286 42.059 0.022 0.000 0.987 61 L HN 0.274 nan 8.230 nan 0.000 0.468 62 L N 1.013 122.267 121.223 0.051 0.000 2.083 62 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 62 L C -1.058 175.860 176.870 0.081 0.000 1.083 62 L CA 0.378 55.249 54.840 0.052 0.000 0.752 62 L CB -1.799 40.285 42.059 0.041 0.000 0.899 62 L HN 0.352 nan 8.230 nan 0.000 0.433 63 P HA 0.183 nan 4.420 nan 0.000 0.282 63 P C -0.697 176.820 177.300 0.362 0.000 1.259 63 P CA -0.290 62.959 63.100 0.248 0.000 0.826 63 P CB 1.142 33.043 31.700 0.335 0.000 1.064 64 Y N -2.228 118.075 120.300 0.006 0.000 3.337 64 Y HA -0.016 4.534 4.550 -0.000 0.000 0.378 64 Y C 1.033 176.935 175.900 0.003 0.000 1.053 64 Y CA 1.694 59.797 58.100 0.005 0.000 1.261 64 Y CB -2.031 36.432 38.460 0.006 0.000 0.948 64 Y HN 0.867 nan 8.280 nan 0.000 0.550 65 E N 0.000 120.320 120.200 0.200 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440