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 2xux_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 3.099 123.503 120.400 0.006 0.000 6.098 3 K HA -0.133 4.187 4.320 -0.000 0.000 0.538 3 K C -0.348 176.256 176.600 0.007 0.000 1.338 3 K CA 0.435 56.726 56.287 0.008 0.000 1.473 3 K CB -0.695 31.808 32.500 0.004 0.000 1.815 3 K HN 0.542 nan 8.250 nan 0.000 0.359 4 M N 3.296 122.904 119.600 0.012 0.000 2.250 4 M HA 0.042 4.521 4.480 -0.000 0.000 0.325 4 M C 0.522 176.827 176.300 0.009 0.000 1.084 4 M CA 0.833 56.140 55.300 0.010 0.000 1.161 4 M CB 0.421 33.032 32.600 0.019 0.000 1.481 4 M HN 0.298 nan 8.290 nan 0.000 0.449 5 K N 0.671 121.070 120.400 -0.002 0.000 2.156 5 K HA 0.418 4.738 4.320 -0.000 0.000 0.254 5 K C -0.096 176.500 176.600 -0.006 0.000 0.950 5 K CA -0.770 55.512 56.287 -0.009 0.000 0.849 5 K CB 1.565 34.049 32.500 -0.027 0.000 1.100 5 K HN 0.717 nan 8.250 nan 0.000 0.434 6 T N -1.563 112.994 114.554 0.005 0.000 2.882 6 T HA 0.062 4.412 4.350 -0.000 0.000 0.287 6 T C 0.168 174.878 174.700 0.017 0.000 1.014 6 T CA -0.572 61.547 62.100 0.032 0.000 1.049 6 T CB 0.696 69.592 68.868 0.047 0.000 1.001 6 T HN 0.446 nan 8.240 nan 0.000 0.525 7 H N 2.819 121.896 119.070 0.010 0.000 3.067 7 H HA 0.227 4.783 4.556 -0.000 0.000 0.265 7 H C 0.901 176.234 175.328 0.008 0.000 1.234 7 H CA -0.464 55.588 56.048 0.007 0.000 1.452 7 H CB 0.765 30.529 29.762 0.004 0.000 1.527 7 H HN 0.585 nan 8.280 nan 0.000 0.486 8 K N 3.093 123.546 120.400 0.088 0.000 1.985 8 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 8 K C 2.171 178.882 176.600 0.186 0.000 1.047 8 K CA 1.124 57.472 56.287 0.101 0.000 0.932 8 K CB -0.743 31.767 32.500 0.017 0.000 0.716 8 K HN 0.726 nan 8.250 nan 0.000 0.439 9 G N 1.237 110.210 108.800 0.289 0.000 2.503 9 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 9 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 9 G C 1.697 176.668 174.900 0.117 0.000 1.131 9 G CA 1.695 46.930 45.100 0.225 0.000 0.756 9 G HN 0.421 nan 8.290 nan 0.000 0.572 10 A N 0.607 123.496 122.820 0.115 0.000 1.854 10 A HA 0.052 4.371 4.320 -0.000 0.000 0.214 10 A C 2.209 179.808 177.584 0.025 0.000 1.192 10 A CA 2.064 54.070 52.037 -0.052 0.000 0.611 10 A CB -0.519 18.390 19.000 -0.152 0.000 0.832 10 A HN 0.382 nan 8.150 nan 0.000 0.442 11 K N 0.219 120.665 120.400 0.078 0.000 2.089 11 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 11 K C 1.673 178.298 176.600 0.041 0.000 1.048 11 K CA 2.043 58.364 56.287 0.058 0.000 0.926 11 K CB -0.220 32.319 32.500 0.065 0.000 0.714 11 K HN 0.441 nan 8.250 nan 0.000 0.448 12 K N -0.013 120.414 120.400 0.045 0.000 2.515 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.196 12 K C 1.236 177.848 176.600 0.020 0.000 1.038 12 K CA 1.104 57.410 56.287 0.031 0.000 0.967 12 K CB 0.056 32.577 32.500 0.034 0.000 0.780 12 K HN 0.368 nan 8.250 nan 0.000 0.483 13 R N -0.863 119.645 120.500 0.014 0.000 2.549 13 R HA 0.212 4.552 4.340 -0.000 0.000 0.399 13 R C -0.636 175.666 176.300 0.004 0.000 0.964 13 R CA -0.344 55.760 56.100 0.006 0.000 1.173 13 R CB 0.736 31.036 30.300 0.001 0.000 1.535 13 R HN -0.032 nan 8.270 nan 0.000 0.551 14 V N 0.794 120.713 119.914 0.007 0.000 2.852 14 V HA 0.409 4.529 4.120 -0.000 0.000 0.300 14 V C -1.824 174.278 176.094 0.014 0.000 1.205 14 V CA -0.747 61.559 62.300 0.009 0.000 0.940 14 V CB 2.281 34.103 31.823 -0.003 0.000 1.047 14 V HN 0.318 nan 8.190 nan 0.000 0.429 15 K N 5.503 125.915 120.400 0.020 0.000 2.156 15 K HA 0.701 5.021 4.320 -0.000 0.000 0.254 15 K C -0.991 175.622 176.600 0.020 0.000 0.950 15 K CA -0.798 55.502 56.287 0.022 0.000 0.849 15 K CB 1.953 34.469 32.500 0.027 0.000 1.100 15 K HN 0.816 nan 8.250 nan 0.000 0.434 16 I N 3.132 123.711 120.570 0.015 0.000 2.412 16 I HA 0.265 4.435 4.170 -0.000 0.000 0.296 16 I C 0.138 176.264 176.117 0.014 0.000 0.987 16 I CA -0.248 61.055 61.300 0.004 0.000 1.180 16 I CB 1.620 39.612 38.000 -0.013 0.000 1.340 16 I HN 0.885 nan 8.210 nan 0.000 0.455 17 T N 3.648 118.210 114.554 0.014 0.000 2.793 17 T HA 0.436 4.786 4.350 -0.000 0.000 0.299 17 T C 1.302 176.010 174.700 0.013 0.000 1.038 17 T CA 0.018 62.131 62.100 0.022 0.000 0.948 17 T CB 0.914 69.806 68.868 0.039 0.000 1.231 17 T HN 0.717 nan 8.240 nan 0.000 0.538 18 A N 0.693 123.525 122.820 0.020 0.000 1.851 18 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 18 A C 2.586 180.173 177.584 0.004 0.000 1.195 18 A CA 2.099 54.146 52.037 0.017 0.000 0.622 18 A CB -1.592 17.422 19.000 0.022 0.000 0.831 18 A HN 0.789 nan 8.150 nan 0.000 0.444 19 S N -1.753 113.945 115.700 -0.004 0.000 2.474 19 S HA 0.248 4.718 4.470 -0.000 0.000 0.235 19 S C 1.476 176.048 174.600 -0.048 0.000 0.997 19 S CA 1.306 59.493 58.200 -0.022 0.000 0.949 19 S CB -0.077 63.106 63.200 -0.028 0.000 0.766 19 S HN 1.738 nan 8.310 nan 0.000 0.517 20 G N 0.840 109.608 108.800 -0.055 0.000 2.184 20 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.206 20 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.206 20 G C -0.188 174.646 174.900 -0.109 0.000 0.995 20 G CA -0.524 44.528 45.100 -0.080 0.000 0.651 20 G HN 0.446 nan 8.290 nan 0.000 0.511 21 K N 0.692 121.020 120.400 -0.121 0.000 2.249 21 K HA 0.558 4.878 4.320 -0.000 0.000 0.280 21 K C 0.263 176.801 176.600 -0.104 0.000 1.033 21 K CA -0.550 55.620 56.287 -0.195 0.000 0.946 21 K CB 2.313 34.644 32.500 -0.281 0.000 1.005 21 K HN 0.012 nan 8.250 nan 0.000 0.469 22 V N 3.954 123.807 119.914 -0.101 0.000 2.461 22 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 22 V C -0.066 176.046 176.094 0.030 0.000 1.047 22 V CA -0.563 61.716 62.300 -0.035 0.000 0.955 22 V CB 1.259 33.057 31.823 -0.042 0.000 0.988 22 V HN 0.444 nan 8.190 nan 0.000 0.471 23 V N 4.203 124.150 119.914 0.055 0.000 2.715 23 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 23 V C 0.258 176.387 176.094 0.059 0.000 1.054 23 V CA -0.191 62.165 62.300 0.093 0.000 0.928 23 V CB 1.624 33.509 31.823 0.104 0.000 1.007 23 V HN 1.060 nan 8.190 nan 0.000 0.437 24 A N 3.674 126.530 122.820 0.060 0.000 2.525 24 A HA 0.917 5.237 4.320 -0.000 0.000 0.291 24 A C -0.459 177.142 177.584 0.028 0.000 1.268 24 A CA -0.774 51.284 52.037 0.035 0.000 0.712 24 A CB 1.426 20.443 19.000 0.027 0.000 1.320 24 A HN 0.571 nan 8.150 nan 0.000 0.456 25 M N 0.013 119.624 119.600 0.018 0.000 1.865 25 M HA 0.412 4.892 4.480 -0.000 0.000 0.159 25 M C -0.042 176.265 176.300 0.011 0.000 1.084 25 M CA 0.315 55.622 55.300 0.012 0.000 1.110 25 M CB -0.494 32.112 32.600 0.011 0.000 0.952 25 M HN 0.469 nan 8.290 nan 0.000 0.573 26 K N 1.313 121.718 120.400 0.009 0.000 2.345 26 K HA 0.348 4.668 4.320 -0.000 0.000 0.255 26 K C -0.786 175.823 176.600 0.015 0.000 0.934 26 K CA -0.266 56.026 56.287 0.009 0.000 0.801 26 K CB 1.284 33.787 32.500 0.004 0.000 1.137 26 K HN 0.813 nan 8.250 nan 0.000 0.424 27 T N -1.675 112.889 114.554 0.017 0.000 2.898 27 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 27 T C 0.707 175.427 174.700 0.033 0.000 1.049 27 T CA 0.097 62.210 62.100 0.022 0.000 1.095 27 T CB 0.795 69.675 68.868 0.020 0.000 0.976 27 T HN 0.734 nan 8.240 nan 0.000 0.539 28 G N 1.545 110.373 108.800 0.046 0.000 2.392 28 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 28 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 28 G C 0.044 174.990 174.900 0.076 0.000 0.920 28 G CA 0.434 45.580 45.100 0.076 0.000 1.316 28 G HN 1.111 nan 8.290 nan 0.000 0.416 29 K N 0.283 120.736 120.400 0.087 0.000 2.570 29 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 29 K C 1.815 178.476 176.600 0.102 0.000 1.730 29 K CA -0.457 55.877 56.287 0.079 0.000 1.034 29 K CB 0.031 32.558 32.500 0.045 0.000 1.471 29 K HN 0.177 nan 8.250 nan 0.000 0.608 30 R N 1.160 121.725 120.500 0.108 0.000 2.357 30 R HA -0.067 4.273 4.340 -0.000 0.000 0.202 30 R C 0.604 177.021 176.300 0.195 0.000 1.047 30 R CA 1.482 57.640 56.100 0.097 0.000 1.034 30 R CB -0.134 30.177 30.300 0.017 0.000 0.875 30 R HN 0.581 nan 8.270 nan 0.000 0.473 31 H N -4.339 114.754 119.070 0.038 0.000 2.358 31 H HA -0.001 4.555 4.556 -0.000 0.000 0.165 31 H C 1.027 176.397 175.328 0.070 0.000 1.039 31 H CA -0.397 55.680 56.048 0.048 0.000 0.690 31 H CB -0.550 29.234 29.762 0.036 0.000 1.125 31 H HN -0.094 nan 8.280 nan 0.000 0.480 32 L N 1.765 123.002 121.223 0.024 0.000 1.989 32 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 32 L C 1.064 177.955 176.870 0.036 0.000 1.071 32 L CA 1.384 56.173 54.840 -0.085 0.000 0.749 32 L CB -1.222 40.868 42.059 0.052 0.000 0.890 32 L HN 0.294 nan 8.230 nan 0.000 0.431 33 N N -0.771 117.977 118.700 0.080 0.000 2.096 33 N HA -0.208 4.532 4.740 -0.000 0.000 0.221 33 N C 0.685 176.341 175.510 0.243 0.000 1.293 33 N CA 1.498 54.607 53.050 0.098 0.000 0.872 33 N CB 0.077 38.591 38.487 0.045 0.000 1.057 33 N HN 0.604 nan 8.380 nan 0.000 0.450 34 W N -0.967 120.315 121.300 -0.031 0.000 0.489 34 W HA -0.083 4.577 4.660 0.000 0.000 0.137 34 W C -1.202 175.303 176.519 -0.023 0.000 0.611 34 W CA -0.022 57.306 57.345 -0.029 0.000 0.135 34 W CB -0.512 28.924 29.460 -0.040 0.000 0.702 34 W HN 0.583 nan 8.180 nan 0.000 0.296 35 Q N 2.145 121.266 119.800 -1.131 0.000 4.095 35 Q HA 0.208 4.547 4.340 -0.000 0.000 0.145 35 Q C -1.557 174.059 176.000 -0.640 0.000 0.849 35 Q CA -0.177 54.901 55.803 -1.209 0.000 0.832 35 Q CB 0.108 27.748 28.738 -1.831 0.000 1.511 35 Q HN 0.273 nan 8.270 nan 0.000 0.477 36 K N 1.554 121.759 120.400 -0.324 0.000 2.559 36 K HA 0.323 4.643 4.320 -0.000 0.000 0.249 36 K C -0.033 176.481 176.600 -0.143 0.000 0.958 36 K CA -0.506 55.681 56.287 -0.167 0.000 0.901 36 K CB 1.641 34.097 32.500 -0.074 0.000 1.124 36 K HN 0.533 nan 8.250 nan 0.000 0.437 37 S N 1.098 116.720 115.700 -0.130 0.000 2.631 37 S HA -0.148 4.322 4.470 -0.000 0.000 0.311 37 S C 1.585 176.141 174.600 -0.074 0.000 1.254 37 S CA 0.169 58.310 58.200 -0.098 0.000 1.039 37 S CB 0.420 63.576 63.200 -0.073 0.000 0.753 37 S HN 0.836 nan 8.310 nan 0.000 0.494 38 G N 2.547 111.308 108.800 -0.065 0.000 2.703 38 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.222 38 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.222 38 G C 1.182 176.058 174.900 -0.039 0.000 1.183 38 G CA 1.408 46.478 45.100 -0.049 0.000 0.775 38 G HN 0.904 nan 8.290 nan 0.000 0.615 39 K N 0.183 120.560 120.400 -0.037 0.000 2.107 39 K HA -0.220 4.100 4.320 -0.000 0.000 0.211 39 K C 2.327 178.911 176.600 -0.027 0.000 1.049 39 K CA 1.857 58.126 56.287 -0.030 0.000 0.927 39 K CB -0.178 32.304 32.500 -0.029 0.000 0.714 39 K HN 0.465 nan 8.250 nan 0.000 0.452 40 E N 0.725 120.907 120.200 -0.029 0.000 1.993 40 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 40 E C 2.111 178.701 176.600 -0.017 0.000 0.999 40 E CA 1.654 58.041 56.400 -0.022 0.000 0.850 40 E CB -0.454 29.230 29.700 -0.027 0.000 0.796 40 E HN 0.556 nan 8.360 nan 0.000 0.482 41 I N -0.217 120.341 120.570 -0.020 0.000 2.381 41 I HA -0.306 3.864 4.170 -0.000 0.000 0.255 41 I C 2.619 178.729 176.117 -0.012 0.000 1.140 41 I CA 1.618 62.911 61.300 -0.012 0.000 1.404 41 I CB -0.248 37.743 38.000 -0.015 0.000 1.075 41 I HN 0.043 nan 8.210 nan 0.000 0.433 42 R N 1.379 121.868 120.500 -0.018 0.000 2.056 42 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 42 R C 1.679 177.968 176.300 -0.017 0.000 1.149 42 R CA 1.477 57.566 56.100 -0.018 0.000 0.937 42 R CB -0.353 29.934 30.300 -0.021 0.000 0.835 42 R HN 0.516 nan 8.270 nan 0.000 0.430 43 Q N 0.971 120.759 119.800 -0.019 0.000 2.271 43 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 43 Q C -0.688 175.301 176.000 -0.019 0.000 0.860 43 Q CA 0.432 56.222 55.803 -0.021 0.000 0.991 43 Q CB 0.234 28.958 28.738 -0.023 0.000 1.232 43 Q HN -0.033 nan 8.270 nan 0.000 0.410 44 K N 0.277 120.669 120.400 -0.014 0.000 2.459 44 K HA 0.252 4.572 4.320 -0.000 0.000 0.218 44 K C 0.116 176.711 176.600 -0.008 0.000 1.067 44 K CA -0.212 56.071 56.287 -0.008 0.000 1.045 44 K CB 0.837 33.337 32.500 0.000 0.000 1.623 44 K HN 0.288 nan 8.250 nan 0.000 0.509 45 G N 0.503 109.294 108.800 -0.015 0.000 3.198 45 G HA2 0.358 4.318 3.960 -0.000 0.000 0.203 45 G HA3 0.358 4.318 3.960 -0.000 0.000 0.203 45 G C -0.354 174.538 174.900 -0.013 0.000 1.950 45 G CA -0.188 44.902 45.100 -0.016 0.000 0.798 45 G HN 0.347 nan 8.290 nan 0.000 0.720 46 R N -0.795 119.691 120.500 -0.022 0.000 2.950 46 R HA 0.633 4.973 4.340 -0.000 0.000 0.253 46 R C -0.827 175.454 176.300 -0.031 0.000 1.168 46 R CA -0.656 55.437 56.100 -0.012 0.000 1.014 46 R CB 2.175 32.477 30.300 0.003 0.000 1.228 46 R HN 0.650 nan 8.270 nan 0.000 0.487 47 K N -0.774 119.626 120.400 0.001 0.000 2.617 47 K HA 0.352 4.671 4.320 -0.000 0.000 0.293 47 K C -1.024 175.678 176.600 0.169 0.000 1.034 47 K CA -0.853 55.430 56.287 -0.007 0.000 0.884 47 K CB 0.733 33.233 32.500 0.001 0.000 1.541 47 K HN 0.064 nan 8.250 nan 0.000 0.409 48 F N 0.550 120.496 119.950 -0.007 0.000 2.360 48 F HA 0.526 5.053 4.527 -0.000 0.000 0.194 48 F C 0.480 176.273 175.800 -0.011 0.000 0.766 48 F CA -0.041 57.953 58.000 -0.009 0.000 1.061 48 F CB 0.340 39.336 39.000 -0.008 0.000 2.226 48 F HN 0.601 nan 8.300 nan 0.000 0.684 49 V N -0.438 119.606 119.914 0.216 0.000 2.841 49 V HA 0.199 4.319 4.120 -0.000 0.000 0.238 49 V C -1.645 174.452 176.094 0.004 0.000 1.914 49 V CA -1.345 61.003 62.300 0.080 0.000 0.761 49 V CB -0.942 30.907 31.823 0.043 0.000 1.223 49 V HN 0.631 nan 8.190 nan 0.000 0.570 50 L N 4.838 126.064 121.223 0.004 0.000 2.376 50 L HA 1.069 5.409 4.340 -0.000 0.000 0.267 50 L C 1.544 178.396 176.870 -0.030 0.000 1.035 50 L CA 1.438 56.255 54.840 -0.038 0.000 0.800 50 L CB 1.604 43.639 42.059 -0.039 0.000 1.290 50 L HN 2.688 nan 8.230 nan 0.000 0.462 51 A N 0.799 123.595 122.820 -0.040 0.000 2.066 51 A HA -0.371 3.949 4.320 -0.000 0.000 0.231 51 A C 1.788 179.354 177.584 -0.031 0.000 0.465 51 A CA 1.981 53.999 52.037 -0.031 0.000 1.110 51 A CB -1.867 17.121 19.000 -0.019 0.000 1.434 51 A HN 0.709 nan 8.150 nan 0.000 0.706 52 K N -0.013 120.371 120.400 -0.027 0.000 2.228 52 K HA 0.101 4.420 4.320 -0.000 0.000 0.202 52 K C -0.652 175.926 176.600 -0.036 0.000 1.051 52 K CA 1.123 57.394 56.287 -0.027 0.000 0.960 52 K CB -0.565 31.924 32.500 -0.019 0.000 0.743 52 K HN 0.689 nan 8.250 nan 0.000 0.458 53 P HA -0.139 nan 4.420 nan 0.000 0.219 53 P C 0.426 177.689 177.300 -0.061 0.000 1.150 53 P CA 1.255 64.322 63.100 -0.055 0.000 0.814 53 P CB 0.215 31.870 31.700 -0.075 0.000 0.787 54 E N 1.028 121.193 120.200 -0.060 0.000 2.038 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 54 E C 2.345 178.916 176.600 -0.048 0.000 1.000 54 E CA 1.355 57.720 56.400 -0.058 0.000 0.803 54 E CB -0.876 28.794 29.700 -0.051 0.000 0.750 54 E HN 0.172 nan 8.360 nan 0.000 0.448 55 A N 1.157 123.953 122.820 -0.039 0.000 2.024 55 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 55 A C 1.983 179.546 177.584 -0.036 0.000 1.164 55 A CA 1.671 53.689 52.037 -0.032 0.000 0.643 55 A CB -0.358 18.626 19.000 -0.028 0.000 0.806 55 A HN 0.127 nan 8.150 nan 0.000 0.451 56 E N -0.074 120.099 120.200 -0.044 0.000 2.008 56 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 56 E C 2.123 178.697 176.600 -0.043 0.000 0.986 56 E CA 1.056 57.427 56.400 -0.048 0.000 0.807 56 E CB -0.221 29.448 29.700 -0.051 0.000 0.766 56 E HN 0.526 nan 8.360 nan 0.000 0.450 57 R N 0.262 120.729 120.500 -0.056 0.000 2.276 57 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 57 R C 1.110 177.377 176.300 -0.055 0.000 1.161 57 R CA 0.657 56.716 56.100 -0.068 0.000 1.007 57 R CB -0.358 29.879 30.300 -0.104 0.000 0.867 57 R HN 0.257 nan 8.270 nan 0.000 0.472 58 I N 0.738 121.285 120.570 -0.038 0.000 3.620 58 I HA -0.073 4.097 4.170 -0.000 0.000 0.305 58 I C 0.809 176.932 176.117 0.010 0.000 1.243 58 I CA 1.153 62.441 61.300 -0.020 0.000 1.196 58 I CB -0.534 37.457 38.000 -0.016 0.000 1.004 58 I HN 0.062 nan 8.210 nan 0.000 0.487 59 K N -0.162 120.249 120.400 0.019 0.000 2.491 59 K HA 0.349 4.669 4.320 -0.000 0.000 0.211 59 K C 0.807 177.449 176.600 0.069 0.000 1.210 59 K CA 0.092 56.419 56.287 0.067 0.000 1.003 59 K CB 0.967 33.532 32.500 0.107 0.000 1.009 59 K HN 0.104 nan 8.250 nan 0.000 0.577 60 L N 2.294 123.538 121.223 0.036 0.000 3.154 60 L HA 0.230 4.570 4.340 -0.000 0.000 0.266 60 L C 0.477 177.369 176.870 0.036 0.000 1.300 60 L CA -0.256 54.608 54.840 0.039 0.000 1.028 60 L CB 0.051 42.120 42.059 0.017 0.000 1.412 60 L HN 0.065 nan 8.230 nan 0.000 0.564 61 L N -1.446 119.807 121.223 0.051 0.000 1.925 61 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 61 L C 2.057 179.057 176.870 0.216 0.000 1.091 61 L CA 1.307 56.203 54.840 0.093 0.000 0.768 61 L CB -1.032 41.068 42.059 0.068 0.000 0.887 61 L HN 0.093 nan 8.230 nan 0.000 0.433 62 L N 0.523 121.829 121.223 0.138 0.000 2.197 62 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 62 L C -0.151 176.791 176.870 0.120 0.000 1.095 62 L CA 1.137 56.046 54.840 0.115 0.000 0.764 62 L CB -1.727 40.368 42.059 0.060 0.000 0.897 62 L HN 0.505 nan 8.230 nan 0.000 0.436 63 P HA -0.026 nan 4.420 nan 0.000 0.252 63 P C -0.106 177.321 177.300 0.212 0.000 1.211 63 P CA 0.023 63.195 63.100 0.120 0.000 0.824 63 P CB 0.494 32.246 31.700 0.087 0.000 1.077 64 Y N 0.000 120.305 120.300 0.008 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 64 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758