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 3ms1_1_5 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 0.010 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N 2.375 122.782 120.400 0.012 0.000 6.236 3 K HA -0.094 4.226 4.320 -0.000 0.000 0.607 3 K C -0.025 176.586 176.600 0.018 0.000 1.570 3 K CA 0.321 56.617 56.287 0.015 0.000 1.551 3 K CB -0.367 32.142 32.500 0.014 0.000 1.812 3 K HN 0.439 nan 8.250 nan 0.000 0.338 4 M N 3.200 122.813 119.600 0.022 0.000 2.261 4 M HA -0.037 4.443 4.480 -0.000 0.000 0.350 4 M C 0.650 176.967 176.300 0.028 0.000 1.343 4 M CA 1.136 56.452 55.300 0.026 0.000 1.003 4 M CB -0.085 32.533 32.600 0.030 0.000 1.848 4 M HN 0.199 nan 8.290 nan 0.000 0.456 5 K N 2.477 122.891 120.400 0.025 0.000 2.248 5 K HA 0.205 4.525 4.320 -0.000 0.000 0.281 5 K C 0.267 176.883 176.600 0.027 0.000 1.054 5 K CA -0.344 55.954 56.287 0.019 0.000 0.903 5 K CB 0.672 33.174 32.500 0.002 0.000 1.077 5 K HN 0.688 nan 8.250 nan 0.000 0.474 6 T N 0.060 114.631 114.554 0.028 0.000 2.908 6 T HA -0.089 4.261 4.350 -0.000 0.000 0.301 6 T C 0.406 175.113 174.700 0.013 0.000 1.019 6 T CA -0.382 61.736 62.100 0.029 0.000 1.152 6 T CB 0.318 69.192 68.868 0.011 0.000 0.966 6 T HN 0.461 nan 8.240 nan 0.000 0.540 7 H N 4.129 123.173 119.070 -0.044 0.000 3.291 7 H HA 0.092 4.648 4.556 -0.000 0.000 0.256 7 H C 0.992 176.275 175.328 -0.074 0.000 1.315 7 H CA -0.320 55.700 56.048 -0.047 0.000 1.521 7 H CB 0.434 30.175 29.762 -0.035 0.000 1.621 7 H HN 0.629 nan 8.280 nan 0.000 0.498 8 K N 3.176 123.462 120.400 -0.189 0.000 2.103 8 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 8 K C 2.079 178.634 176.600 -0.074 0.000 1.048 8 K CA 1.035 57.239 56.287 -0.138 0.000 0.930 8 K CB -0.452 31.963 32.500 -0.142 0.000 0.716 8 K HN 0.694 nan 8.250 nan 0.000 0.444 9 G N 0.818 109.543 108.800 -0.125 0.000 2.470 9 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 9 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 9 G C 1.555 176.587 174.900 0.221 0.000 1.121 9 G CA 1.065 46.210 45.100 0.075 0.000 0.766 9 G HN 0.401 nan 8.290 nan 0.000 0.553 10 A N 0.064 123.104 122.820 0.366 0.000 1.973 10 A HA 0.259 4.579 4.320 -0.000 0.000 0.210 10 A C 2.170 179.759 177.584 0.009 0.000 1.200 10 A CA 1.463 53.566 52.037 0.110 0.000 0.707 10 A CB -0.198 18.799 19.000 -0.005 0.000 0.862 10 A HN 0.199 nan 8.150 nan 0.000 0.461 11 K N 1.138 121.519 120.400 -0.033 0.000 2.057 11 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 11 K C 1.257 177.791 176.600 -0.110 0.000 1.049 11 K CA 1.614 57.812 56.287 -0.147 0.000 0.931 11 K CB -0.293 32.007 32.500 -0.333 0.000 0.714 11 K HN 0.451 nan 8.250 nan 0.000 0.440 12 K N 0.502 120.858 120.400 -0.074 0.000 2.574 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.193 12 K C 1.494 178.074 176.600 -0.033 0.000 1.035 12 K CA 1.065 57.322 56.287 -0.050 0.000 0.982 12 K CB 0.003 32.482 32.500 -0.036 0.000 0.795 12 K HN 0.335 nan 8.250 nan 0.000 0.491 13 R N -1.561 118.919 120.500 -0.033 0.000 2.526 13 R HA 0.201 4.541 4.340 -0.000 0.000 0.346 13 R C -0.601 175.671 176.300 -0.047 0.000 0.926 13 R CA -0.295 55.786 56.100 -0.031 0.000 1.147 13 R CB 0.828 31.119 30.300 -0.015 0.000 1.629 13 R HN -0.140 nan 8.270 nan 0.000 0.516 14 V N 1.567 121.452 119.914 -0.048 0.000 2.697 14 V HA 0.317 4.437 4.120 -0.000 0.000 0.300 14 V C -1.372 174.701 176.094 -0.035 0.000 1.115 14 V CA -0.788 61.480 62.300 -0.053 0.000 0.912 14 V CB 2.360 34.156 31.823 -0.045 0.000 1.024 14 V HN 0.225 nan 8.190 nan 0.000 0.431 15 K N 4.564 124.946 120.400 -0.029 0.000 2.207 15 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 15 K C -0.784 175.820 176.600 0.006 0.000 0.941 15 K CA -0.660 55.631 56.287 0.006 0.000 0.825 15 K CB 2.152 34.660 32.500 0.014 0.000 1.119 15 K HN 0.732 nan 8.250 nan 0.000 0.430 16 I N 3.875 124.465 120.570 0.033 0.000 2.428 16 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 16 I C 0.296 176.426 176.117 0.022 0.000 1.019 16 I CA -0.236 61.081 61.300 0.027 0.000 1.351 16 I CB 1.257 39.282 38.000 0.042 0.000 1.412 16 I HN 0.874 nan 8.210 nan 0.000 0.513 17 T N 3.851 118.413 114.554 0.014 0.000 2.802 17 T HA 0.245 4.595 4.350 -0.000 0.000 0.305 17 T C 1.194 175.901 174.700 0.013 0.000 1.053 17 T CA -0.020 62.087 62.100 0.011 0.000 1.058 17 T CB 1.347 70.221 68.868 0.010 0.000 0.988 17 T HN 0.746 nan 8.240 nan 0.000 0.539 18 A N 1.349 124.175 122.820 0.009 0.000 2.019 18 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 18 A C 2.598 180.187 177.584 0.007 0.000 1.164 18 A CA 1.842 53.883 52.037 0.006 0.000 0.644 18 A CB -1.352 17.650 19.000 0.003 0.000 0.805 18 A HN 1.087 nan 8.150 nan 0.000 0.449 19 S N -1.601 114.104 115.700 0.009 0.000 2.325 19 S HA 0.326 4.796 4.470 -0.000 0.000 0.213 19 S C 1.498 176.105 174.600 0.011 0.000 1.031 19 S CA 1.459 59.664 58.200 0.009 0.000 0.984 19 S CB -0.530 62.676 63.200 0.010 0.000 0.939 19 S HN 1.368 nan 8.310 nan 0.000 0.438 20 G N 0.125 108.933 108.800 0.013 0.000 4.589 20 G HA2 0.155 4.115 3.960 -0.000 0.000 0.218 20 G HA3 0.155 4.115 3.960 -0.000 0.000 0.218 20 G C -0.262 174.649 174.900 0.018 0.000 0.678 20 G CA -0.635 44.474 45.100 0.015 0.000 0.859 20 G HN 0.424 nan 8.290 nan 0.000 0.650 21 K N 0.403 120.814 120.400 0.018 0.000 2.090 21 K HA 0.693 5.013 4.320 -0.000 0.000 0.250 21 K C -0.515 176.097 176.600 0.019 0.000 1.004 21 K CA -0.544 55.756 56.287 0.022 0.000 0.919 21 K CB 2.455 34.970 32.500 0.024 0.000 1.045 21 K HN -0.060 nan 8.250 nan 0.000 0.471 22 V N 1.982 121.909 119.914 0.022 0.000 2.581 22 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 22 V C -0.625 175.469 176.094 -0.001 0.000 1.041 22 V CA -0.791 61.516 62.300 0.011 0.000 0.907 22 V CB 1.876 33.708 31.823 0.015 0.000 0.994 22 V HN 0.430 nan 8.190 nan 0.000 0.442 23 V N 2.968 122.856 119.914 -0.044 0.000 2.789 23 V HA 0.981 5.101 4.120 -0.000 0.000 0.311 23 V C -0.084 175.886 176.094 -0.207 0.000 1.073 23 V CA -0.323 61.906 62.300 -0.119 0.000 0.921 23 V CB 1.828 33.595 31.823 -0.093 0.000 1.009 23 V HN 1.112 nan 8.190 nan 0.000 0.426 24 A N 4.216 126.771 122.820 -0.441 0.000 2.609 24 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 24 A C -0.802 176.344 177.584 -0.729 0.000 1.096 24 A CA -0.805 50.960 52.037 -0.454 0.000 0.684 24 A CB 1.730 20.545 19.000 -0.309 0.000 1.282 24 A HN 0.628 nan 8.150 nan 0.000 0.412 25 M N 1.366 120.734 119.600 -0.387 0.000 2.232 25 M HA 0.186 4.666 4.480 -0.000 0.000 0.321 25 M C 0.447 176.655 176.300 -0.153 0.000 1.101 25 M CA 0.135 55.282 55.300 -0.255 0.000 1.181 25 M CB 0.016 32.562 32.600 -0.091 0.000 1.432 25 M HN 0.544 nan 8.290 nan 0.000 0.457 26 K N 2.082 122.548 120.400 0.110 0.000 2.401 26 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 26 K C 0.208 176.955 176.600 0.245 0.000 1.018 26 K CA 0.088 56.631 56.287 0.427 0.000 0.981 26 K CB 0.328 33.001 32.500 0.287 0.000 0.933 26 K HN 0.840 nan 8.250 nan 0.000 0.477 27 T N -1.455 113.253 114.554 0.257 0.000 2.849 27 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 27 T C 0.570 175.331 174.700 0.101 0.000 1.004 27 T CA -0.056 62.131 62.100 0.146 0.000 1.021 27 T CB 1.031 69.973 68.868 0.125 0.000 1.013 27 T HN 0.726 nan 8.240 nan 0.000 0.527 28 G N 1.190 110.041 108.800 0.084 0.000 2.434 28 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 28 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 28 G C -0.023 174.925 174.900 0.080 0.000 0.807 28 G CA 0.397 45.546 45.100 0.081 0.000 1.113 28 G HN 1.092 nan 8.290 nan 0.000 0.327 29 K N 0.439 120.888 120.400 0.080 0.000 2.464 29 K HA 0.122 4.442 4.320 -0.000 0.000 0.181 29 K C 1.841 178.479 176.600 0.064 0.000 1.786 29 K CA -0.285 56.042 56.287 0.066 0.000 1.021 29 K CB 0.024 32.558 32.500 0.057 0.000 1.603 29 K HN 0.244 nan 8.250 nan 0.000 0.570 30 R N -0.122 120.428 120.500 0.084 0.000 2.142 30 R HA 0.156 4.496 4.340 -0.000 0.000 0.204 30 R C 1.755 178.124 176.300 0.115 0.000 1.059 30 R CA 1.091 57.242 56.100 0.086 0.000 1.055 30 R CB -0.040 30.310 30.300 0.084 0.000 0.976 30 R HN 0.327 nan 8.270 nan 0.000 0.483 31 H N 0.825 119.922 119.070 0.045 0.000 2.367 31 H HA 0.075 4.631 4.556 -0.000 0.000 0.304 31 H C 1.956 177.325 175.328 0.068 0.000 1.023 31 H CA 0.928 57.005 56.048 0.049 0.000 1.342 31 H CB 0.210 29.994 29.762 0.037 0.000 1.486 31 H HN 0.062 nan 8.280 nan 0.000 0.596 32 L N 0.590 121.918 121.223 0.174 0.000 2.189 32 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 32 L C 1.061 177.997 176.870 0.110 0.000 1.097 32 L CA 1.078 56.001 54.840 0.138 0.000 0.764 32 L CB -0.989 41.168 42.059 0.164 0.000 0.900 32 L HN 0.171 nan 8.230 nan 0.000 0.436 33 N N 0.085 118.835 118.700 0.084 0.000 2.345 33 N HA -0.156 4.584 4.740 -0.000 0.000 0.243 33 N C 0.447 176.071 175.510 0.189 0.000 1.246 33 N CA 1.028 54.137 53.050 0.098 0.000 0.863 33 N CB 0.268 38.776 38.487 0.034 0.000 1.096 33 N HN 0.741 nan 8.380 nan 0.000 0.446 34 W N 2.313 123.586 121.300 -0.045 0.000 3.418 34 W HA 0.111 4.771 4.660 0.000 0.000 0.152 34 W C -0.820 175.683 176.519 -0.027 0.000 0.796 34 W CA -0.110 57.209 57.345 -0.044 0.000 1.358 34 W CB 0.370 29.802 29.460 -0.047 0.000 0.546 34 W HN 0.585 nan 8.180 nan 0.000 0.897 35 Q N 2.211 121.205 119.800 -1.344 0.000 4.251 35 Q HA 0.176 4.516 4.340 -0.000 0.000 0.123 35 Q C -1.376 174.075 176.000 -0.916 0.000 0.844 35 Q CA 0.043 55.104 55.803 -1.238 0.000 0.857 35 Q CB 0.336 28.065 28.738 -1.681 0.000 1.516 35 Q HN 0.084 nan 8.270 nan 0.000 0.487 36 K N 0.350 120.485 120.400 -0.441 0.000 2.090 36 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 36 K C 0.185 176.693 176.600 -0.153 0.000 0.995 36 K CA -0.332 55.835 56.287 -0.200 0.000 0.914 36 K CB 1.087 33.545 32.500 -0.070 0.000 1.057 36 K HN 0.482 nan 8.250 nan 0.000 0.462 37 S N -0.108 115.541 115.700 -0.086 0.000 2.558 37 S HA -0.012 4.458 4.470 -0.000 0.000 0.288 37 S C 1.365 175.930 174.600 -0.057 0.000 1.318 37 S CA -0.282 57.879 58.200 -0.066 0.000 1.056 37 S CB 0.867 64.047 63.200 -0.034 0.000 0.853 37 S HN 0.811 nan 8.310 nan 0.000 0.505 38 G N 1.986 110.753 108.800 -0.055 0.000 2.499 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 38 G C 1.221 176.105 174.900 -0.026 0.000 1.109 38 G CA 1.001 46.075 45.100 -0.043 0.000 0.749 38 G HN 0.830 nan 8.290 nan 0.000 0.568 39 K N 0.287 120.674 120.400 -0.021 0.000 2.001 39 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 39 K C 2.334 178.931 176.600 -0.005 0.000 1.048 39 K CA 1.297 57.578 56.287 -0.010 0.000 0.932 39 K CB -0.179 32.316 32.500 -0.008 0.000 0.715 39 K HN 0.171 nan 8.250 nan 0.000 0.437 40 E N 1.432 121.628 120.200 -0.006 0.000 2.035 40 E HA -0.250 4.100 4.350 -0.000 0.000 0.204 40 E C 2.163 178.767 176.600 0.006 0.000 1.025 40 E CA 1.955 58.357 56.400 0.003 0.000 0.835 40 E CB -0.624 29.078 29.700 0.003 0.000 0.764 40 E HN 0.642 nan 8.360 nan 0.000 0.457 41 I N -0.812 119.754 120.570 -0.006 0.000 2.315 41 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 41 I C 2.654 178.775 176.117 0.005 0.000 1.125 41 I CA 1.721 63.020 61.300 -0.003 0.000 1.392 41 I CB -0.345 37.642 38.000 -0.021 0.000 1.065 41 I HN -0.041 nan 8.210 nan 0.000 0.424 42 R N 0.535 121.037 120.500 0.003 0.000 2.075 42 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 42 R C 2.448 178.760 176.300 0.020 0.000 1.114 42 R CA 0.861 56.966 56.100 0.008 0.000 0.972 42 R CB -0.070 30.231 30.300 0.002 0.000 0.869 42 R HN 0.424 nan 8.270 nan 0.000 0.437 43 Q N 0.561 120.373 119.800 0.021 0.000 2.170 43 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 43 Q C 1.481 177.514 176.000 0.054 0.000 0.976 43 Q CA 1.118 56.941 55.803 0.033 0.000 0.858 43 Q CB 0.058 28.810 28.738 0.024 0.000 0.907 43 Q HN 0.206 nan 8.270 nan 0.000 0.433 44 K N -0.268 120.162 120.400 0.051 0.000 2.418 44 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 44 K C 1.897 178.536 176.600 0.066 0.000 1.035 44 K CA 0.706 57.035 56.287 0.071 0.000 1.003 44 K CB -0.201 32.334 32.500 0.059 0.000 0.793 44 K HN 0.263 nan 8.250 nan 0.000 0.494 45 G N 2.308 111.135 108.800 0.046 0.000 2.421 45 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 45 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 45 G C 0.715 175.634 174.900 0.031 0.000 1.143 45 G CA 0.038 45.157 45.100 0.031 0.000 0.784 45 G HN 0.355 nan 8.290 nan 0.000 0.541 46 R N 0.456 120.986 120.500 0.049 0.000 2.500 46 R HA 0.578 4.918 4.340 -0.000 0.000 0.277 46 R C -0.269 176.066 176.300 0.058 0.000 1.026 46 R CA -0.714 55.413 56.100 0.045 0.000 1.058 46 R CB 1.348 31.680 30.300 0.053 0.000 1.078 46 R HN -0.021 nan 8.270 nan 0.000 0.509 47 K N 0.724 121.115 120.400 -0.014 0.000 2.386 47 K HA 0.364 4.684 4.320 -0.000 0.000 0.249 47 K C -0.338 176.248 176.600 -0.024 0.000 1.055 47 K CA -0.331 55.859 56.287 -0.160 0.000 0.930 47 K CB 0.220 32.597 32.500 -0.205 0.000 1.230 47 K HN 0.577 nan 8.250 nan 0.000 0.507 48 F N -3.314 116.640 119.950 0.006 0.000 2.817 48 F HA 0.435 4.962 4.527 -0.000 0.000 0.317 48 F C -1.134 174.668 175.800 0.004 0.000 1.168 48 F CA -1.492 56.511 58.000 0.005 0.000 0.911 48 F CB 0.115 39.117 39.000 0.004 0.000 1.337 48 F HN 0.082 nan 8.300 nan 0.000 0.464 49 V N 1.680 121.801 119.914 0.344 0.000 3.134 49 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 49 V C 0.138 176.404 176.094 0.286 0.000 1.069 49 V CA -0.645 61.789 62.300 0.224 0.000 1.048 49 V CB 1.471 33.366 31.823 0.119 0.000 1.119 49 V HN 0.801 nan 8.190 nan 0.000 0.461 50 L N 0.022 121.349 121.223 0.173 0.000 2.426 50 L HA 0.877 5.217 4.340 -0.000 0.000 0.260 50 L C 0.682 177.589 176.870 0.062 0.000 1.233 50 L CA -0.096 54.820 54.840 0.126 0.000 1.267 50 L CB 1.163 43.301 42.059 0.133 0.000 1.814 50 L HN 0.769 nan 8.230 nan 0.000 0.561 51 A N -0.455 122.389 122.820 0.040 0.000 2.522 51 A HA 0.343 4.663 4.320 -0.000 0.000 0.204 51 A C 1.266 178.861 177.584 0.019 0.000 1.826 51 A CA 0.025 52.075 52.037 0.023 0.000 1.652 51 A CB -0.296 18.710 19.000 0.009 0.000 1.452 51 A HN 0.467 nan 8.150 nan 0.000 0.477 52 K N 0.713 121.120 120.400 0.012 0.000 2.001 52 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 52 K C -1.153 175.452 176.600 0.009 0.000 1.048 52 K CA 2.040 58.332 56.287 0.008 0.000 0.932 52 K CB -1.075 31.427 32.500 0.004 0.000 0.715 52 K HN 0.421 nan 8.250 nan 0.000 0.437 53 P HA -0.147 nan 4.420 nan 0.000 0.229 53 P C 0.574 177.879 177.300 0.009 0.000 1.150 53 P CA 1.024 64.127 63.100 0.006 0.000 0.765 53 P CB 0.165 31.869 31.700 0.008 0.000 0.783 54 E N 0.287 120.498 120.200 0.019 0.000 2.058 54 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 54 E C 2.153 178.760 176.600 0.012 0.000 0.997 54 E CA 1.364 57.776 56.400 0.021 0.000 0.801 54 E CB -0.395 29.322 29.700 0.029 0.000 0.746 54 E HN 0.182 nan 8.360 nan 0.000 0.450 55 A N 1.063 123.889 122.820 0.010 0.000 1.933 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 55 A C 1.873 179.458 177.584 0.001 0.000 1.175 55 A CA 1.529 53.570 52.037 0.007 0.000 0.628 55 A CB -0.435 18.569 19.000 0.007 0.000 0.814 55 A HN 0.234 nan 8.150 nan 0.000 0.444 56 E N -0.497 119.701 120.200 -0.004 0.000 2.038 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 56 E C 2.242 178.828 176.600 -0.023 0.000 1.000 56 E CA 1.367 57.759 56.400 -0.014 0.000 0.803 56 E CB -0.201 29.487 29.700 -0.020 0.000 0.750 56 E HN 0.528 nan 8.360 nan 0.000 0.448 57 R N 0.224 120.709 120.500 -0.024 0.000 2.235 57 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 57 R C 2.213 178.505 176.300 -0.013 0.000 1.059 57 R CA 0.294 56.373 56.100 -0.035 0.000 0.997 57 R CB 0.021 30.301 30.300 -0.033 0.000 0.884 57 R HN 0.188 nan 8.270 nan 0.000 0.462 58 I N 1.277 121.847 120.570 0.000 0.000 2.252 58 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 58 I C 1.497 177.624 176.117 0.016 0.000 1.102 58 I CA 1.440 62.748 61.300 0.013 0.000 1.385 58 I CB -0.609 37.400 38.000 0.015 0.000 1.064 58 I HN 0.075 nan 8.210 nan 0.000 0.414 59 K N 0.787 121.192 120.400 0.009 0.000 2.643 59 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 59 K C 1.505 178.115 176.600 0.017 0.000 1.027 59 K CA 0.448 56.742 56.287 0.013 0.000 1.033 59 K CB 0.189 32.693 32.500 0.007 0.000 0.827 59 K HN 0.408 nan 8.250 nan 0.000 0.500 60 L N -0.892 120.341 121.223 0.017 0.000 2.590 60 L HA 0.093 4.433 4.340 -0.000 0.000 0.181 60 L C 1.489 178.388 176.870 0.049 0.000 1.134 60 L CA 0.073 54.934 54.840 0.034 0.000 0.850 60 L CB -0.305 41.763 42.059 0.014 0.000 1.172 60 L HN 0.033 nan 8.230 nan 0.000 0.498 61 L N 1.269 122.518 121.223 0.042 0.000 2.798 61 L HA -0.010 4.330 4.340 -0.000 0.000 0.254 61 L C 1.945 178.888 176.870 0.120 0.000 1.176 61 L CA -0.080 54.801 54.840 0.070 0.000 0.991 61 L CB -0.636 41.454 42.059 0.051 0.000 1.225 61 L HN 0.313 nan 8.230 nan 0.000 0.420 62 L N 0.540 121.812 121.223 0.083 0.000 1.971 62 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 62 L C 0.208 177.128 176.870 0.083 0.000 1.072 62 L CA 1.672 56.554 54.840 0.071 0.000 0.758 62 L CB -1.793 40.295 42.059 0.048 0.000 0.889 62 L HN 0.339 nan 8.230 nan 0.000 0.433 63 P HA -0.165 nan 4.420 nan 0.000 0.220 63 P C 0.470 177.837 177.300 0.113 0.000 1.148 63 P CA 1.022 64.173 63.100 0.085 0.000 0.803 63 P CB -0.040 31.712 31.700 0.087 0.000 0.782 64 Y N 0.000 120.306 120.300 0.010 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 64 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758