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 2xqe_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 0.000 177.306 177.300 0.011 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N 1.230 121.637 120.400 0.011 0.000 2.366 3 K HA 0.098 4.418 4.320 -0.000 0.000 0.272 3 K C 0.563 177.172 176.600 0.015 0.000 1.151 3 K CA 0.249 56.544 56.287 0.014 0.000 1.173 3 K CB -0.398 32.110 32.500 0.013 0.000 0.853 3 K HN 0.241 nan 8.250 nan 0.000 0.473 4 M N 3.442 123.053 119.600 0.018 0.000 2.243 4 M HA -0.042 4.438 4.480 -0.000 0.000 0.309 4 M C 0.293 176.607 176.300 0.022 0.000 1.050 4 M CA 1.133 56.446 55.300 0.021 0.000 1.139 4 M CB 0.377 32.992 32.600 0.024 0.000 1.457 4 M HN 0.398 nan 8.290 nan 0.000 0.440 5 K N 0.992 121.406 120.400 0.023 0.000 2.206 5 K HA 0.279 4.599 4.320 -0.000 0.000 0.264 5 K C -0.343 176.278 176.600 0.035 0.000 0.967 5 K CA -0.557 55.742 56.287 0.020 0.000 0.844 5 K CB 1.398 33.902 32.500 0.007 0.000 1.099 5 K HN 0.667 nan 8.250 nan 0.000 0.441 6 T N -0.335 114.241 114.554 0.035 0.000 2.834 6 T HA -0.023 4.327 4.350 -0.000 0.000 0.298 6 T C 0.385 175.123 174.700 0.064 0.000 0.966 6 T CA -0.475 61.659 62.100 0.057 0.000 1.141 6 T CB 0.407 69.305 68.868 0.050 0.000 0.905 6 T HN 0.488 nan 8.240 nan 0.000 0.535 7 H N 4.285 123.360 119.070 0.008 0.000 3.432 7 H HA 0.078 4.634 4.556 -0.000 0.000 0.252 7 H C 0.940 176.273 175.328 0.008 0.000 1.397 7 H CA -0.293 55.759 56.048 0.006 0.000 1.549 7 H CB 0.338 30.103 29.762 0.005 0.000 1.699 7 H HN 0.610 nan 8.280 nan 0.000 0.523 8 K N 3.211 123.556 120.400 -0.092 0.000 2.173 8 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 8 K C 2.072 178.679 176.600 0.012 0.000 1.046 8 K CA 1.030 57.293 56.287 -0.039 0.000 0.929 8 K CB -0.633 31.823 32.500 -0.073 0.000 0.720 8 K HN 0.734 nan 8.250 nan 0.000 0.453 9 G N 1.204 109.982 108.800 -0.037 0.000 2.545 9 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 9 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 9 G C 1.736 176.767 174.900 0.220 0.000 1.218 9 G CA 1.737 46.922 45.100 0.141 0.000 0.787 9 G HN 0.416 nan 8.290 nan 0.000 0.571 10 A N 0.361 123.402 122.820 0.367 0.000 1.940 10 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 10 A C 2.146 179.789 177.584 0.098 0.000 1.176 10 A CA 1.999 54.121 52.037 0.142 0.000 0.631 10 A CB -0.389 18.643 19.000 0.054 0.000 0.814 10 A HN 0.375 nan 8.150 nan 0.000 0.446 11 K N -0.160 120.306 120.400 0.109 0.000 2.616 11 K HA -0.051 4.269 4.320 -0.000 0.000 0.192 11 K C 0.629 177.259 176.600 0.051 0.000 1.031 11 K CA 0.801 57.129 56.287 0.067 0.000 1.004 11 K CB -0.104 32.432 32.500 0.060 0.000 0.810 11 K HN 0.508 nan 8.250 nan 0.000 0.497 12 K N -0.505 119.927 120.400 0.054 0.000 2.450 12 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 12 K C 1.369 177.990 176.600 0.035 0.000 1.148 12 K CA -0.071 56.239 56.287 0.038 0.000 1.014 12 K CB 0.777 33.297 32.500 0.033 0.000 0.966 12 K HN 0.142 nan 8.250 nan 0.000 0.566 13 R N -0.270 120.254 120.500 0.040 0.000 2.435 13 R HA 0.245 4.585 4.340 -0.000 0.000 0.221 13 R C 0.466 176.785 176.300 0.032 0.000 0.885 13 R CA -0.120 55.999 56.100 0.033 0.000 1.018 13 R CB 0.592 30.911 30.300 0.033 0.000 1.259 13 R HN -0.102 nan 8.270 nan 0.000 0.597 14 V N 1.728 121.662 119.914 0.035 0.000 2.769 14 V HA 0.501 4.621 4.120 -0.000 0.000 0.312 14 V C -1.523 174.593 176.094 0.037 0.000 1.061 14 V CA -0.940 61.381 62.300 0.034 0.000 0.931 14 V CB 2.437 34.278 31.823 0.030 0.000 1.010 14 V HN 0.173 nan 8.190 nan 0.000 0.433 15 K N 4.877 125.301 120.400 0.041 0.000 2.259 15 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 15 K C -1.057 175.570 176.600 0.046 0.000 0.936 15 K CA -0.442 55.871 56.287 0.042 0.000 0.810 15 K CB 1.722 34.247 32.500 0.042 0.000 1.143 15 K HN 0.713 nan 8.250 nan 0.000 0.427 16 I N 4.453 125.049 120.570 0.043 0.000 2.354 16 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 16 I C -0.151 175.993 176.117 0.046 0.000 0.989 16 I CA -0.234 61.089 61.300 0.038 0.000 1.188 16 I CB 1.269 39.285 38.000 0.027 0.000 1.342 16 I HN 0.935 nan 8.210 nan 0.000 0.457 17 T N 3.749 118.331 114.554 0.047 0.000 2.833 17 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 17 T C 1.348 176.075 174.700 0.043 0.000 1.031 17 T CA 0.010 62.142 62.100 0.052 0.000 0.937 17 T CB 1.022 69.932 68.868 0.070 0.000 1.256 17 T HN 0.675 nan 8.240 nan 0.000 0.551 18 A N 0.664 123.511 122.820 0.044 0.000 1.865 18 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 18 A C 2.361 179.962 177.584 0.028 0.000 1.191 18 A CA 1.907 53.968 52.037 0.040 0.000 0.623 18 A CB -1.475 17.547 19.000 0.038 0.000 0.826 18 A HN 0.750 nan 8.150 nan 0.000 0.444 19 S N -1.046 114.663 115.700 0.016 0.000 2.720 19 S HA 0.346 4.816 4.470 -0.000 0.000 0.222 19 S C 1.347 175.928 174.600 -0.031 0.000 0.958 19 S CA 0.860 59.055 58.200 -0.008 0.000 0.943 19 S CB -0.399 62.789 63.200 -0.020 0.000 0.779 19 S HN 1.651 nan 8.310 nan 0.000 0.526 20 G N 1.655 110.442 108.800 -0.020 0.000 2.162 20 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 20 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 20 G C -0.010 174.855 174.900 -0.058 0.000 0.976 20 G CA -0.016 45.059 45.100 -0.042 0.000 0.655 20 G HN 0.485 nan 8.290 nan 0.000 0.533 21 K N 0.069 120.433 120.400 -0.060 0.000 2.326 21 K HA 0.445 4.765 4.320 -0.000 0.000 0.275 21 K C 0.328 176.918 176.600 -0.017 0.000 1.018 21 K CA -0.283 55.945 56.287 -0.098 0.000 0.962 21 K CB 1.579 34.011 32.500 -0.113 0.000 0.953 21 K HN 0.042 nan 8.250 nan 0.000 0.475 22 V N 3.865 123.770 119.914 -0.016 0.000 2.370 22 V HA 0.229 4.349 4.120 -0.000 0.000 0.279 22 V C -0.345 175.813 176.094 0.107 0.000 1.029 22 V CA -0.759 61.560 62.300 0.032 0.000 0.870 22 V CB 1.453 33.280 31.823 0.007 0.000 0.984 22 V HN 0.416 nan 8.190 nan 0.000 0.451 23 V N 4.457 124.437 119.914 0.109 0.000 2.483 23 V HA 0.863 4.983 4.120 -0.000 0.000 0.297 23 V C 0.265 176.404 176.094 0.075 0.000 1.027 23 V CA -0.299 62.079 62.300 0.130 0.000 0.855 23 V CB 1.455 33.364 31.823 0.142 0.000 0.995 23 V HN 0.998 nan 8.190 nan 0.000 0.424 24 A N 5.746 128.605 122.820 0.065 0.000 2.347 24 A HA 0.993 5.313 4.320 -0.000 0.000 0.301 24 A C -0.330 177.271 177.584 0.028 0.000 1.163 24 A CA -0.859 51.203 52.037 0.041 0.000 0.860 24 A CB 1.373 20.395 19.000 0.038 0.000 1.367 24 A HN 0.619 nan 8.150 nan 0.000 0.461 25 M N 0.399 120.012 119.600 0.021 0.000 2.245 25 M HA 0.372 4.852 4.480 -0.000 0.000 0.292 25 M C 0.064 176.372 176.300 0.012 0.000 1.176 25 M CA -0.278 55.030 55.300 0.012 0.000 1.035 25 M CB 0.336 32.944 32.600 0.013 0.000 1.440 25 M HN 0.455 nan 8.290 nan 0.000 0.494 26 K N 1.541 121.945 120.400 0.008 0.000 2.143 26 K HA 0.339 4.659 4.320 -0.000 0.000 0.272 26 K C -0.236 176.374 176.600 0.018 0.000 1.001 26 K CA -0.118 56.175 56.287 0.010 0.000 0.915 26 K CB 0.922 33.423 32.500 0.002 0.000 1.047 26 K HN 0.832 nan 8.250 nan 0.000 0.458 27 T N -2.143 112.424 114.554 0.022 0.000 2.909 27 T HA 0.596 4.946 4.350 -0.000 0.000 0.286 27 T C 0.773 175.495 174.700 0.038 0.000 1.002 27 T CA 0.014 62.132 62.100 0.030 0.000 1.074 27 T CB 1.375 70.261 68.868 0.030 0.000 0.984 27 T HN 0.666 nan 8.240 nan 0.000 0.495 28 G N 1.739 110.571 108.800 0.053 0.000 2.157 28 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.114 28 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.114 28 G C 0.028 174.972 174.900 0.074 0.000 1.041 28 G CA -0.030 45.109 45.100 0.065 0.000 0.714 28 G HN 1.187 nan 8.290 nan 0.000 0.492 29 K N -1.294 119.156 120.400 0.084 0.000 2.652 29 K HA 0.358 4.678 4.320 -0.000 0.000 0.169 29 K C 1.247 177.908 176.600 0.101 0.000 1.238 29 K CA -0.721 55.616 56.287 0.084 0.000 1.147 29 K CB 0.117 32.645 32.500 0.047 0.000 0.985 29 K HN -0.011 nan 8.250 nan 0.000 0.508 30 R N 1.401 121.974 120.500 0.121 0.000 2.235 30 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 30 R C 0.560 176.972 176.300 0.186 0.000 1.059 30 R CA 1.502 57.659 56.100 0.095 0.000 0.997 30 R CB -0.239 30.074 30.300 0.021 0.000 0.884 30 R HN 0.735 nan 8.270 nan 0.000 0.462 31 H N -3.738 115.356 119.070 0.039 0.000 3.566 31 H HA 0.042 4.598 4.556 -0.000 0.000 0.264 31 H C 1.081 176.453 175.328 0.075 0.000 1.090 31 H CA -0.502 55.576 56.048 0.050 0.000 1.158 31 H CB -0.596 29.191 29.762 0.041 0.000 2.135 31 H HN -0.124 nan 8.280 nan 0.000 0.859 32 L N 1.276 122.559 121.223 0.099 0.000 1.951 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.222 32 L C 1.276 178.181 176.870 0.058 0.000 1.078 32 L CA 2.235 57.086 54.840 0.018 0.000 0.778 32 L CB -1.203 40.909 42.059 0.087 0.000 0.893 32 L HN 0.391 nan 8.230 nan 0.000 0.436 33 N N -1.013 117.736 118.700 0.080 0.000 2.124 33 N HA -0.250 4.490 4.740 -0.000 0.000 0.227 33 N C 0.353 175.988 175.510 0.208 0.000 1.268 33 N CA 1.775 54.874 53.050 0.081 0.000 0.864 33 N CB 0.157 38.649 38.487 0.009 0.000 1.070 33 N HN 0.466 nan 8.380 nan 0.000 0.452 34 W N -0.702 120.574 121.300 -0.040 0.000 0.495 34 W HA 0.186 4.846 4.660 0.000 0.000 0.132 34 W C -1.539 174.965 176.519 -0.025 0.000 0.586 34 W CA 0.086 57.409 57.345 -0.036 0.000 0.191 34 W CB -0.493 28.938 29.460 -0.048 0.000 0.632 34 W HN 0.633 nan 8.180 nan 0.000 0.313 35 Q N 2.241 121.484 119.800 -0.928 0.000 3.451 35 Q HA 0.193 4.533 4.340 -0.000 0.000 0.151 35 Q C -1.887 173.584 176.000 -0.880 0.000 0.949 35 Q CA 0.285 55.485 55.803 -1.005 0.000 1.314 35 Q CB 0.106 28.055 28.738 -1.314 0.000 1.495 35 Q HN 0.435 nan 8.270 nan 0.000 0.628 36 K N 1.608 121.749 120.400 -0.432 0.000 2.587 36 K HA 0.318 4.638 4.320 -0.000 0.000 0.256 36 K C -0.411 176.087 176.600 -0.170 0.000 0.974 36 K CA -0.181 55.953 56.287 -0.254 0.000 0.855 36 K CB 1.521 33.935 32.500 -0.143 0.000 1.292 36 K HN 0.743 nan 8.250 nan 0.000 0.444 37 S N 0.539 116.158 115.700 -0.134 0.000 2.525 37 S HA -0.088 4.382 4.470 -0.000 0.000 0.282 37 S C 1.404 175.959 174.600 -0.075 0.000 1.324 37 S CA 0.417 58.560 58.200 -0.095 0.000 1.025 37 S CB 0.607 63.766 63.200 -0.068 0.000 0.820 37 S HN 0.850 nan 8.310 nan 0.000 0.514 38 G N 1.444 110.207 108.800 -0.062 0.000 2.440 38 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 38 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 38 G C 1.220 176.097 174.900 -0.039 0.000 1.154 38 G CA 1.052 46.124 45.100 -0.048 0.000 0.767 38 G HN 0.865 nan 8.290 nan 0.000 0.552 39 K N 0.508 120.886 120.400 -0.036 0.000 1.988 39 K HA -0.210 4.110 4.320 -0.000 0.000 0.221 39 K C 2.307 178.891 176.600 -0.027 0.000 1.053 39 K CA 1.907 58.177 56.287 -0.029 0.000 0.959 39 K CB -0.386 32.098 32.500 -0.027 0.000 0.728 39 K HN 0.414 nan 8.250 nan 0.000 0.447 40 E N 0.597 120.779 120.200 -0.029 0.000 2.037 40 E HA -0.270 4.080 4.350 -0.000 0.000 0.214 40 E C 2.035 178.624 176.600 -0.019 0.000 1.041 40 E CA 1.832 58.219 56.400 -0.023 0.000 0.872 40 E CB -0.459 29.224 29.700 -0.028 0.000 0.785 40 E HN 0.495 nan 8.360 nan 0.000 0.476 41 I N 0.803 121.357 120.570 -0.026 0.000 2.800 41 I HA -0.250 3.920 4.170 -0.000 0.000 0.266 41 I C 2.322 178.429 176.117 -0.016 0.000 1.249 41 I CA 1.025 62.313 61.300 -0.019 0.000 1.458 41 I CB -0.037 37.946 38.000 -0.029 0.000 1.093 41 I HN 0.063 nan 8.210 nan 0.000 0.466 42 R N 0.249 120.737 120.500 -0.020 0.000 2.237 42 R HA 0.068 4.408 4.340 -0.000 0.000 0.195 42 R C 0.980 177.269 176.300 -0.018 0.000 0.956 42 R CA 0.020 56.109 56.100 -0.019 0.000 1.029 42 R CB 0.245 30.532 30.300 -0.022 0.000 0.972 42 R HN 0.453 nan 8.270 nan 0.000 0.493 43 Q N 1.188 120.977 119.800 -0.018 0.000 2.639 43 Q HA 0.038 4.378 4.340 -0.000 0.000 0.301 43 Q C -0.885 175.104 176.000 -0.017 0.000 1.029 43 Q CA 0.477 56.268 55.803 -0.020 0.000 0.936 43 Q CB 0.461 29.187 28.738 -0.019 0.000 1.354 43 Q HN -0.170 nan 8.270 nan 0.000 0.417 44 K N 0.483 120.874 120.400 -0.015 0.000 2.646 44 K HA 0.396 4.716 4.320 -0.000 0.000 0.210 44 K C -0.546 176.046 176.600 -0.014 0.000 1.020 44 K CA -0.199 56.082 56.287 -0.010 0.000 1.040 44 K CB 1.557 34.057 32.500 -0.000 0.000 1.253 44 K HN 0.214 nan 8.250 nan 0.000 0.532 45 G N 2.347 111.133 108.800 -0.023 0.000 2.919 45 G HA2 0.332 4.292 3.960 -0.000 0.000 0.303 45 G HA3 0.332 4.292 3.960 -0.000 0.000 0.303 45 G C -0.919 173.958 174.900 -0.039 0.000 1.611 45 G CA -0.655 44.430 45.100 -0.026 0.000 0.876 45 G HN 0.405 nan 8.290 nan 0.000 0.481 46 R N -0.200 120.284 120.500 -0.028 0.000 1.150 46 R HA -0.187 4.153 4.340 -0.000 0.000 0.414 46 R C -0.223 176.035 176.300 -0.069 0.000 1.364 46 R CA 1.440 57.521 56.100 -0.032 0.000 1.412 46 R CB -0.224 30.059 30.300 -0.027 0.000 3.826 46 R HN 0.792 nan 8.270 nan 0.000 0.481 47 K N 1.149 121.521 120.400 -0.046 0.000 2.507 47 K HA 0.591 4.911 4.320 -0.000 0.000 0.284 47 K C -0.794 175.844 176.600 0.063 0.000 1.038 47 K CA -0.909 55.329 56.287 -0.081 0.000 0.903 47 K CB 0.695 33.176 32.500 -0.032 0.000 1.531 47 K HN 0.230 nan 8.250 nan 0.000 0.430 48 F N -0.345 119.606 119.950 0.001 0.000 2.294 48 F HA 0.680 5.207 4.527 -0.000 0.000 0.319 48 F C 0.352 176.150 175.800 -0.002 0.000 1.107 48 F CA -0.907 57.093 58.000 -0.001 0.000 1.094 48 F CB 1.252 40.251 39.000 -0.001 0.000 1.508 48 F HN 0.109 nan 8.300 nan 0.000 0.506 49 V N -0.309 119.729 119.914 0.207 0.000 3.157 49 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 49 V C -1.661 174.446 176.094 0.022 0.000 1.502 49 V CA -0.882 61.467 62.300 0.083 0.000 0.997 49 V CB 2.065 33.914 31.823 0.043 0.000 1.053 49 V HN 0.449 nan 8.190 nan 0.000 0.482 50 L N -0.277 120.939 121.223 -0.012 0.000 4.338 50 L HA 0.636 4.976 4.340 -0.000 0.000 0.261 50 L C 0.054 176.906 176.870 -0.031 0.000 1.038 50 L CA 1.115 55.931 54.840 -0.040 0.000 1.142 50 L CB 0.631 42.674 42.059 -0.027 0.000 1.928 50 L HN 2.013 nan 8.230 nan 0.000 0.545 51 A N 3.281 126.076 122.820 -0.042 0.000 2.070 51 A HA -0.391 3.929 4.320 -0.000 0.000 0.231 51 A C 1.661 179.227 177.584 -0.030 0.000 0.501 51 A CA 2.227 54.244 52.037 -0.034 0.000 1.119 51 A CB -1.539 17.446 19.000 -0.024 0.000 1.430 51 A HN 0.849 nan 8.150 nan 0.000 0.706 52 K N 0.495 120.880 120.400 -0.024 0.000 2.001 52 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 52 K C -0.450 176.132 176.600 -0.030 0.000 1.048 52 K CA 1.760 58.033 56.287 -0.023 0.000 0.932 52 K CB -0.791 31.701 32.500 -0.013 0.000 0.715 52 K HN 0.600 nan 8.250 nan 0.000 0.437 53 P HA -0.235 nan 4.420 nan 0.000 0.216 53 P C 0.861 178.133 177.300 -0.046 0.000 1.150 53 P CA 1.410 64.488 63.100 -0.036 0.000 0.843 53 P CB 0.063 31.738 31.700 -0.041 0.000 0.787 54 E N -0.004 120.167 120.200 -0.050 0.000 2.169 54 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 54 E C 1.962 178.533 176.600 -0.049 0.000 1.016 54 E CA 1.498 57.867 56.400 -0.052 0.000 0.817 54 E CB -0.343 29.329 29.700 -0.047 0.000 0.736 54 E HN 0.188 nan 8.360 nan 0.000 0.462 55 A N 1.072 123.865 122.820 -0.045 0.000 1.821 55 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 55 A C 1.908 179.459 177.584 -0.055 0.000 1.214 55 A CA 1.611 53.620 52.037 -0.047 0.000 0.608 55 A CB -0.726 18.246 19.000 -0.046 0.000 0.862 55 A HN 0.188 nan 8.150 nan 0.000 0.448 56 E N 0.120 120.285 120.200 -0.059 0.000 2.197 56 E HA -0.240 4.110 4.350 -0.000 0.000 0.205 56 E C 1.987 178.558 176.600 -0.049 0.000 1.029 56 E CA 1.708 58.070 56.400 -0.064 0.000 0.828 56 E CB -0.369 29.301 29.700 -0.050 0.000 0.737 56 E HN 0.579 nan 8.360 nan 0.000 0.464 57 R N -0.084 120.388 120.500 -0.046 0.000 2.237 57 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 57 R C 0.555 176.827 176.300 -0.046 0.000 1.080 57 R CA 0.538 56.610 56.100 -0.046 0.000 0.995 57 R CB 0.036 30.298 30.300 -0.063 0.000 0.875 57 R HN 0.175 nan 8.270 nan 0.000 0.462 58 I N 1.074 121.617 120.570 -0.045 0.000 3.832 58 I HA 0.054 4.224 4.170 -0.000 0.000 0.324 58 I C 0.615 176.719 176.117 -0.021 0.000 1.447 58 I CA 0.856 62.135 61.300 -0.036 0.000 1.242 58 I CB -0.419 37.559 38.000 -0.037 0.000 1.212 58 I HN 0.100 nan 8.210 nan 0.000 0.415 59 K N 0.142 120.536 120.400 -0.010 0.000 2.600 59 K HA 0.302 4.622 4.320 -0.000 0.000 0.210 59 K C 0.699 177.329 176.600 0.050 0.000 1.650 59 K CA 0.020 56.321 56.287 0.024 0.000 1.024 59 K CB 1.038 33.528 32.500 -0.016 0.000 1.370 59 K HN 0.137 nan 8.250 nan 0.000 0.619 60 L N 2.966 124.204 121.223 0.025 0.000 3.094 60 L HA 0.168 4.508 4.340 -0.000 0.000 0.254 60 L C 0.883 177.770 176.870 0.029 0.000 1.298 60 L CA -0.303 54.559 54.840 0.036 0.000 1.050 60 L CB -0.052 42.024 42.059 0.028 0.000 1.420 60 L HN 0.027 nan 8.230 nan 0.000 0.548 61 L N -0.999 120.239 121.223 0.024 0.000 1.910 61 L HA -0.173 4.167 4.340 -0.000 0.000 0.221 61 L C 2.074 178.990 176.870 0.076 0.000 1.084 61 L CA 1.670 56.521 54.840 0.019 0.000 0.779 61 L CB -1.428 40.642 42.059 0.019 0.000 0.888 61 L HN 0.114 nan 8.230 nan 0.000 0.432 62 L N 0.596 121.868 121.223 0.081 0.000 2.270 62 L HA -0.144 4.196 4.340 -0.000 0.000 0.217 62 L C -0.238 176.705 176.870 0.121 0.000 1.107 62 L CA 1.127 56.028 54.840 0.101 0.000 0.772 62 L CB -1.794 40.303 42.059 0.063 0.000 0.902 62 L HN 0.499 nan 8.230 nan 0.000 0.439 63 P HA -0.040 nan 4.420 nan 0.000 0.257 63 P C -0.143 177.277 177.300 0.200 0.000 1.241 63 P CA -0.034 63.134 63.100 0.114 0.000 0.816 63 P CB 0.345 32.093 31.700 0.079 0.000 1.150 64 Y N 0.000 120.306 120.300 0.009 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 64 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758