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 3d5b_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 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 K N 2.502 122.910 120.400 0.014 0.000 6.536 3 K HA -0.077 4.243 4.320 -0.000 0.000 0.703 3 K C 0.425 177.037 176.600 0.021 0.000 1.892 3 K CA 0.208 56.505 56.287 0.018 0.000 1.651 3 K CB -0.384 32.126 32.500 0.017 0.000 1.852 3 K HN 0.438 nan 8.250 nan 0.000 0.324 4 M N 2.908 122.522 119.600 0.024 0.000 2.240 4 M HA -0.046 4.434 4.480 -0.000 0.000 0.346 4 M C 0.629 176.948 176.300 0.031 0.000 1.236 4 M CA 1.203 56.520 55.300 0.028 0.000 0.986 4 M CB -0.186 32.433 32.600 0.032 0.000 1.786 4 M HN 0.243 nan 8.290 nan 0.000 0.457 5 K N 2.443 122.861 120.400 0.030 0.000 2.281 5 K HA 0.226 4.546 4.320 -0.000 0.000 0.272 5 K C -0.034 176.585 176.600 0.032 0.000 1.048 5 K CA -0.363 55.939 56.287 0.025 0.000 0.898 5 K CB 0.717 33.225 32.500 0.013 0.000 1.128 5 K HN 0.722 nan 8.250 nan 0.000 0.460 6 T N 0.169 114.741 114.554 0.031 0.000 2.822 6 T HA -0.117 4.233 4.350 -0.000 0.000 0.288 6 T C 0.487 175.196 174.700 0.015 0.000 0.991 6 T CA -0.258 61.858 62.100 0.026 0.000 1.176 6 T CB 0.106 68.972 68.868 -0.004 0.000 0.951 6 T HN 0.448 nan 8.240 nan 0.000 0.526 7 H N 4.503 123.549 119.070 -0.040 0.000 3.432 7 H HA 0.055 4.611 4.556 -0.000 0.000 0.252 7 H C 1.052 176.341 175.328 -0.065 0.000 1.397 7 H CA -0.226 55.798 56.048 -0.041 0.000 1.549 7 H CB 0.311 30.055 29.762 -0.029 0.000 1.699 7 H HN 0.614 nan 8.280 nan 0.000 0.523 8 K N 3.439 123.699 120.400 -0.232 0.000 2.034 8 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 8 K C 2.176 178.695 176.600 -0.134 0.000 1.051 8 K CA 1.277 57.456 56.287 -0.179 0.000 0.931 8 K CB -0.826 31.574 32.500 -0.167 0.000 0.715 8 K HN 0.746 nan 8.250 nan 0.000 0.446 9 G N 1.087 109.732 108.800 -0.258 0.000 2.547 9 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.221 9 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.221 9 G C 1.700 176.693 174.900 0.157 0.000 1.140 9 G CA 1.715 46.792 45.100 -0.038 0.000 0.760 9 G HN 0.447 nan 8.290 nan 0.000 0.583 10 A N 0.260 123.322 122.820 0.403 0.000 1.897 10 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 10 A C 2.265 179.885 177.584 0.059 0.000 1.181 10 A CA 2.019 54.170 52.037 0.191 0.000 0.620 10 A CB -0.360 18.707 19.000 0.112 0.000 0.821 10 A HN 0.290 nan 8.150 nan 0.000 0.443 11 K N 0.734 121.137 120.400 0.006 0.000 2.057 11 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 11 K C 1.497 178.051 176.600 -0.076 0.000 1.049 11 K CA 1.683 57.906 56.287 -0.106 0.000 0.931 11 K CB -0.312 32.016 32.500 -0.286 0.000 0.714 11 K HN 0.485 nan 8.250 nan 0.000 0.440 12 K N 0.455 120.823 120.400 -0.054 0.000 2.519 12 K HA -0.124 4.196 4.320 -0.000 0.000 0.196 12 K C 1.636 178.229 176.600 -0.010 0.000 1.041 12 K CA 1.150 57.416 56.287 -0.034 0.000 0.954 12 K CB 0.018 32.499 32.500 -0.031 0.000 0.774 12 K HN 0.331 nan 8.250 nan 0.000 0.480 13 R N -1.303 119.197 120.500 0.001 0.000 2.541 13 R HA 0.204 4.544 4.340 -0.000 0.000 0.332 13 R C -0.375 175.934 176.300 0.015 0.000 0.951 13 R CA -0.256 55.850 56.100 0.012 0.000 1.136 13 R CB 0.802 31.117 30.300 0.025 0.000 1.449 13 R HN -0.162 nan 8.270 nan 0.000 0.531 14 V N 1.360 121.282 119.914 0.013 0.000 2.777 14 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 14 V C -1.327 174.782 176.094 0.025 0.000 1.112 14 V CA -0.858 61.457 62.300 0.024 0.000 0.917 14 V CB 2.442 34.287 31.823 0.036 0.000 1.018 14 V HN 0.198 nan 8.190 nan 0.000 0.426 15 K N 3.943 124.365 120.400 0.037 0.000 2.316 15 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 15 K C -0.986 175.651 176.600 0.062 0.000 0.934 15 K CA -0.694 55.629 56.287 0.059 0.000 0.802 15 K CB 2.413 34.951 32.500 0.062 0.000 1.171 15 K HN 0.744 nan 8.250 nan 0.000 0.426 16 I N 3.601 124.218 120.570 0.078 0.000 2.472 16 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 16 I C 0.428 176.577 176.117 0.054 0.000 1.016 16 I CA -0.181 61.158 61.300 0.066 0.000 1.348 16 I CB 1.327 39.371 38.000 0.073 0.000 1.417 16 I HN 0.893 nan 8.210 nan 0.000 0.521 17 T N 3.739 118.320 114.554 0.044 0.000 2.701 17 T HA 0.239 4.589 4.350 -0.000 0.000 0.303 17 T C 1.123 175.841 174.700 0.029 0.000 1.030 17 T CA 0.021 62.142 62.100 0.034 0.000 1.010 17 T CB 1.220 70.107 68.868 0.032 0.000 1.007 17 T HN 0.732 nan 8.240 nan 0.000 0.532 18 A N 0.833 123.666 122.820 0.021 0.000 2.066 18 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 18 A C 2.299 179.892 177.584 0.015 0.000 1.157 18 A CA 1.338 53.384 52.037 0.015 0.000 0.670 18 A CB -1.159 17.847 19.000 0.011 0.000 0.804 18 A HN 1.005 nan 8.150 nan 0.000 0.453 19 S N -1.008 114.703 115.700 0.017 0.000 2.479 19 S HA 0.427 4.897 4.470 -0.000 0.000 0.157 19 S C 1.270 175.881 174.600 0.018 0.000 1.101 19 S CA 0.615 58.825 58.200 0.016 0.000 1.696 19 S CB -0.682 62.527 63.200 0.016 0.000 0.580 19 S HN 0.901 nan 8.310 nan 0.000 0.407 20 G N 0.588 109.399 108.800 0.020 0.000 5.021 20 G HA2 0.436 4.396 3.960 -0.000 0.000 0.254 20 G HA3 0.436 4.396 3.960 -0.000 0.000 0.254 20 G C -0.481 174.433 174.900 0.024 0.000 0.932 20 G CA -0.538 44.575 45.100 0.021 0.000 0.743 20 G HN 0.394 nan 8.290 nan 0.000 0.441 21 K N -0.395 120.022 120.400 0.029 0.000 2.258 21 K HA 0.795 5.115 4.320 -0.000 0.000 0.236 21 K C -1.069 175.557 176.600 0.043 0.000 1.008 21 K CA -0.909 55.399 56.287 0.034 0.000 0.869 21 K CB 3.041 35.563 32.500 0.037 0.000 1.171 21 K HN -0.063 nan 8.250 nan 0.000 0.447 22 V N 1.657 121.603 119.914 0.052 0.000 2.588 22 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 22 V C -0.931 175.220 176.094 0.095 0.000 1.042 22 V CA -0.845 61.493 62.300 0.063 0.000 0.877 22 V CB 1.902 33.757 31.823 0.053 0.000 0.996 22 V HN 0.439 nan 8.190 nan 0.000 0.425 23 V N 3.265 123.233 119.914 0.090 0.000 2.735 23 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 23 V C 0.075 176.213 176.094 0.075 0.000 1.061 23 V CA -0.315 62.047 62.300 0.102 0.000 0.913 23 V CB 1.794 33.647 31.823 0.050 0.000 1.005 23 V HN 1.093 nan 8.190 nan 0.000 0.428 24 A N 4.230 127.086 122.820 0.059 0.000 2.593 24 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 24 A C -0.801 176.568 177.584 -0.358 0.000 1.126 24 A CA -0.810 51.211 52.037 -0.027 0.000 0.695 24 A CB 1.776 20.864 19.000 0.147 0.000 1.290 24 A HN 0.629 nan 8.150 nan 0.000 0.414 25 M N 1.503 120.951 119.600 -0.254 0.000 2.243 25 M HA 0.192 4.672 4.480 -0.000 0.000 0.341 25 M C 0.414 176.460 176.300 -0.424 0.000 1.130 25 M CA -0.108 54.997 55.300 -0.325 0.000 1.162 25 M CB 0.425 32.941 32.600 -0.140 0.000 1.497 25 M HN 0.598 nan 8.290 nan 0.000 0.456 26 K N 2.187 122.325 120.400 -0.436 0.000 2.401 26 K HA 0.092 4.412 4.320 -0.000 0.000 0.278 26 K C 0.055 176.679 176.600 0.041 0.000 1.018 26 K CA 0.133 56.314 56.287 -0.177 0.000 0.981 26 K CB 0.370 32.820 32.500 -0.083 0.000 0.933 26 K HN 0.857 nan 8.250 nan 0.000 0.477 27 T N -1.126 113.538 114.554 0.183 0.000 2.918 27 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 27 T C 0.523 175.283 174.700 0.099 0.000 1.001 27 T CA 0.046 62.225 62.100 0.131 0.000 1.041 27 T CB 1.238 70.194 68.868 0.148 0.000 1.028 27 T HN 0.713 nan 8.240 nan 0.000 0.511 28 G N 1.394 110.243 108.800 0.082 0.000 2.462 28 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.283 28 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.283 28 G C 0.028 174.973 174.900 0.076 0.000 1.043 28 G CA 0.438 45.588 45.100 0.083 0.000 1.300 28 G HN 1.036 nan 8.290 nan 0.000 0.518 29 K N -0.912 119.529 120.400 0.069 0.000 2.567 29 K HA 0.215 4.535 4.320 -0.000 0.000 0.218 29 K C 2.123 178.755 176.600 0.053 0.000 1.440 29 K CA -0.280 56.037 56.287 0.051 0.000 0.995 29 K CB 0.132 32.650 32.500 0.029 0.000 1.186 29 K HN 0.215 nan 8.250 nan 0.000 0.593 30 R N 0.061 120.605 120.500 0.073 0.000 2.015 30 R HA 0.084 4.424 4.340 -0.000 0.000 0.212 30 R C 2.102 178.461 176.300 0.099 0.000 1.304 30 R CA 1.004 57.149 56.100 0.075 0.000 1.040 30 R CB -0.981 29.365 30.300 0.075 0.000 0.915 30 R HN 0.268 nan 8.270 nan 0.000 0.465 31 H N 2.303 121.398 119.070 0.042 0.000 2.256 31 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 31 H C 2.084 177.451 175.328 0.064 0.000 1.071 31 H CA 2.235 58.310 56.048 0.045 0.000 1.280 31 H CB -0.215 29.567 29.762 0.035 0.000 1.370 31 H HN 0.148 nan 8.280 nan 0.000 0.490 32 L N 0.413 121.744 121.223 0.180 0.000 2.137 32 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 32 L C 1.240 178.179 176.870 0.114 0.000 1.085 32 L CA 1.299 56.220 54.840 0.134 0.000 0.760 32 L CB -1.075 41.093 42.059 0.182 0.000 0.893 32 L HN 0.204 nan 8.230 nan 0.000 0.434 33 N N -0.013 118.749 118.700 0.104 0.000 2.292 33 N HA -0.169 4.571 4.740 -0.000 0.000 0.242 33 N C 0.469 176.105 175.510 0.210 0.000 1.243 33 N CA 1.047 54.170 53.050 0.121 0.000 0.851 33 N CB 0.236 38.753 38.487 0.050 0.000 1.093 33 N HN 0.753 nan 8.380 nan 0.000 0.450 34 W N 2.152 123.431 121.300 -0.036 0.000 3.418 34 W HA 0.124 4.784 4.660 0.000 0.000 0.152 34 W C -0.717 175.789 176.519 -0.023 0.000 0.796 34 W CA -0.088 57.235 57.345 -0.038 0.000 1.358 34 W CB 0.381 29.816 29.460 -0.042 0.000 0.546 34 W HN 0.574 nan 8.180 nan 0.000 0.897 35 Q N 2.068 121.117 119.800 -1.251 0.000 4.218 35 Q HA 0.166 4.506 4.340 -0.000 0.000 0.143 35 Q C -1.505 173.943 176.000 -0.921 0.000 0.803 35 Q CA 0.072 55.154 55.803 -1.202 0.000 0.824 35 Q CB 0.284 28.014 28.738 -1.680 0.000 1.548 35 Q HN 0.076 nan 8.270 nan 0.000 0.439 36 K N 0.753 120.883 120.400 -0.449 0.000 2.130 36 K HA 0.431 4.751 4.320 -0.000 0.000 0.268 36 K C 0.249 176.758 176.600 -0.153 0.000 0.983 36 K CA -0.341 55.823 56.287 -0.205 0.000 0.893 36 K CB 1.330 33.791 32.500 -0.064 0.000 1.066 36 K HN 0.462 nan 8.250 nan 0.000 0.450 37 S N 0.778 116.419 115.700 -0.099 0.000 2.553 37 S HA -0.092 4.378 4.470 -0.000 0.000 0.293 37 S C 1.481 176.044 174.600 -0.063 0.000 1.296 37 S CA -0.110 58.045 58.200 -0.075 0.000 1.046 37 S CB 0.555 63.731 63.200 -0.039 0.000 0.810 37 S HN 0.847 nan 8.310 nan 0.000 0.505 38 G N 1.693 110.458 108.800 -0.058 0.000 2.475 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 38 G C 1.225 176.107 174.900 -0.030 0.000 1.125 38 G CA 1.120 46.193 45.100 -0.046 0.000 0.755 38 G HN 0.856 nan 8.290 nan 0.000 0.565 39 K N 0.302 120.688 120.400 -0.023 0.000 2.002 39 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 39 K C 2.386 178.983 176.600 -0.006 0.000 1.048 39 K CA 1.485 57.766 56.287 -0.011 0.000 0.930 39 K CB -0.171 32.326 32.500 -0.005 0.000 0.714 39 K HN 0.232 nan 8.250 nan 0.000 0.438 40 E N 1.397 121.593 120.200 -0.007 0.000 2.019 40 E HA -0.256 4.094 4.350 -0.000 0.000 0.208 40 E C 2.162 178.763 176.600 0.001 0.000 1.030 40 E CA 2.015 58.417 56.400 0.003 0.000 0.856 40 E CB -0.692 29.009 29.700 0.002 0.000 0.781 40 E HN 0.625 nan 8.360 nan 0.000 0.471 41 I N -0.539 120.023 120.570 -0.013 0.000 2.399 41 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 41 I C 2.709 178.819 176.117 -0.012 0.000 1.146 41 I CA 1.736 63.027 61.300 -0.014 0.000 1.412 41 I CB -0.465 37.517 38.000 -0.030 0.000 1.076 41 I HN -0.007 nan 8.210 nan 0.000 0.432 42 R N 0.865 121.358 120.500 -0.012 0.000 2.055 42 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 42 R C 2.432 178.729 176.300 -0.005 0.000 1.135 42 R CA 1.028 57.121 56.100 -0.011 0.000 0.959 42 R CB -0.122 30.172 30.300 -0.011 0.000 0.854 42 R HN 0.392 nan 8.270 nan 0.000 0.431 43 Q N 0.544 120.346 119.800 0.004 0.000 2.234 43 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 43 Q C 1.414 177.425 176.000 0.019 0.000 0.980 43 Q CA 1.064 56.877 55.803 0.017 0.000 0.869 43 Q CB 0.065 28.820 28.738 0.028 0.000 0.912 43 Q HN 0.221 nan 8.270 nan 0.000 0.436 44 K N -0.298 120.110 120.400 0.012 0.000 2.426 44 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 44 K C 1.836 178.419 176.600 -0.027 0.000 1.028 44 K CA 0.591 56.883 56.287 0.008 0.000 1.047 44 K CB 0.034 32.547 32.500 0.021 0.000 0.821 44 K HN 0.256 nan 8.250 nan 0.000 0.513 45 G N 2.250 111.032 108.800 -0.030 0.000 2.396 45 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 45 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 45 G C 0.955 175.813 174.900 -0.070 0.000 1.166 45 G CA 0.118 45.192 45.100 -0.043 0.000 0.793 45 G HN 0.327 nan 8.290 nan 0.000 0.533 46 R N 0.062 120.519 120.500 -0.073 0.000 2.584 46 R HA 0.621 4.961 4.340 -0.000 0.000 0.253 46 R C -0.163 176.016 176.300 -0.202 0.000 1.251 46 R CA -0.478 55.564 56.100 -0.097 0.000 1.129 46 R CB 0.621 30.889 30.300 -0.053 0.000 1.239 46 R HN 0.033 nan 8.270 nan 0.000 0.595 47 K N -0.861 119.406 120.400 -0.222 0.000 2.400 47 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 47 K C -0.758 175.662 176.600 -0.300 0.000 1.069 47 K CA -0.721 55.303 56.287 -0.438 0.000 0.965 47 K CB 0.740 33.074 32.500 -0.277 0.000 1.365 47 K HN 0.501 nan 8.250 nan 0.000 0.539 48 F N -2.531 117.423 119.950 0.007 0.000 2.926 48 F HA 0.447 4.974 4.527 -0.000 0.000 0.321 48 F C -1.117 174.687 175.800 0.006 0.000 1.168 48 F CA -1.528 56.476 58.000 0.006 0.000 0.890 48 F CB -0.354 38.649 39.000 0.005 0.000 1.357 48 F HN 0.122 nan 8.300 nan 0.000 0.468 49 V N 0.964 121.061 119.914 0.305 0.000 3.109 49 V HA 0.543 4.663 4.120 -0.000 0.000 0.317 49 V C 0.209 176.308 176.094 0.008 0.000 1.074 49 V CA -0.625 61.760 62.300 0.141 0.000 1.033 49 V CB 1.568 33.433 31.823 0.070 0.000 1.111 49 V HN 0.809 nan 8.190 nan 0.000 0.458 50 L N 0.905 122.118 121.223 -0.016 0.000 3.520 50 L HA 0.535 4.875 4.340 -0.000 0.000 0.323 50 L C 0.833 177.665 176.870 -0.063 0.000 1.246 50 L CA 0.598 55.384 54.840 -0.090 0.000 1.085 50 L CB 0.376 42.401 42.059 -0.058 0.000 1.477 50 L HN 0.983 nan 8.230 nan 0.000 0.624 51 A N 0.588 123.386 122.820 -0.036 0.000 5.351 51 A HA -0.388 3.932 4.320 -0.000 0.000 0.289 51 A C 1.339 178.910 177.584 -0.022 0.000 2.064 51 A CA 1.872 53.891 52.037 -0.030 0.000 0.716 51 A CB -1.207 17.768 19.000 -0.042 0.000 1.202 51 A HN 0.221 nan 8.150 nan 0.000 0.357 52 K N 1.356 121.741 120.400 -0.026 0.000 1.985 52 K HA 0.020 4.340 4.320 -0.000 0.000 0.210 52 K C -0.637 175.951 176.600 -0.019 0.000 1.047 52 K CA 2.218 58.493 56.287 -0.020 0.000 0.932 52 K CB -1.051 31.436 32.500 -0.021 0.000 0.716 52 K HN 0.652 nan 8.250 nan 0.000 0.439 53 P HA -0.181 nan 4.420 nan 0.000 0.222 53 P C 0.349 177.638 177.300 -0.018 0.000 1.142 53 P CA 1.272 64.357 63.100 -0.026 0.000 0.788 53 P CB 0.038 31.718 31.700 -0.033 0.000 0.767 54 E N 0.353 120.547 120.200 -0.011 0.000 2.118 54 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 54 E C 2.238 178.839 176.600 0.002 0.000 0.992 54 E CA 1.303 57.705 56.400 0.003 0.000 0.804 54 E CB -0.540 29.166 29.700 0.011 0.000 0.741 54 E HN 0.239 nan 8.360 nan 0.000 0.458 55 A N 1.346 124.165 122.820 -0.002 0.000 1.972 55 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 55 A C 1.925 179.506 177.584 -0.005 0.000 1.169 55 A CA 1.381 53.417 52.037 -0.001 0.000 0.635 55 A CB -0.291 18.708 19.000 -0.003 0.000 0.810 55 A HN 0.180 nan 8.150 nan 0.000 0.446 56 E N -0.451 119.741 120.200 -0.013 0.000 2.028 56 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 56 E C 2.319 178.904 176.600 -0.025 0.000 0.984 56 E CA 0.968 57.356 56.400 -0.021 0.000 0.800 56 E CB -0.191 29.491 29.700 -0.031 0.000 0.758 56 E HN 0.571 nan 8.360 nan 0.000 0.448 57 R N 0.610 121.094 120.500 -0.027 0.000 2.127 57 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 57 R C 2.328 178.625 176.300 -0.005 0.000 1.134 57 R CA 0.853 56.936 56.100 -0.030 0.000 0.975 57 R CB -0.278 30.011 30.300 -0.018 0.000 0.865 57 R HN 0.189 nan 8.270 nan 0.000 0.447 58 I N 1.694 122.268 120.570 0.007 0.000 2.264 58 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 58 I C 1.366 177.496 176.117 0.022 0.000 1.111 58 I CA 1.417 62.730 61.300 0.022 0.000 1.382 58 I CB -0.709 37.305 38.000 0.022 0.000 1.060 58 I HN 0.102 nan 8.210 nan 0.000 0.418 59 K N 1.093 121.499 120.400 0.010 0.000 2.743 59 K HA 0.079 4.399 4.320 -0.000 0.000 0.219 59 K C 1.238 177.847 176.600 0.015 0.000 1.003 59 K CA 0.381 56.675 56.287 0.011 0.000 1.156 59 K CB -0.006 32.496 32.500 0.003 0.000 0.932 59 K HN 0.424 nan 8.250 nan 0.000 0.490 60 L N -1.537 119.699 121.223 0.022 0.000 2.678 60 L HA 0.140 4.480 4.340 -0.000 0.000 0.187 60 L C 1.147 178.049 176.870 0.052 0.000 1.073 60 L CA -0.111 54.752 54.840 0.037 0.000 0.883 60 L CB -0.206 41.868 42.059 0.025 0.000 1.501 60 L HN -0.039 nan 8.230 nan 0.000 0.488 61 L N 1.358 122.611 121.223 0.049 0.000 2.777 61 L HA 0.110 4.450 4.340 -0.000 0.000 0.244 61 L C 1.676 178.621 176.870 0.125 0.000 1.235 61 L CA -0.127 54.755 54.840 0.070 0.000 1.062 61 L CB -0.520 41.566 42.059 0.045 0.000 1.340 61 L HN 0.289 nan 8.230 nan 0.000 0.439 62 L N 1.288 122.564 121.223 0.089 0.000 1.955 62 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 62 L C 0.195 177.120 176.870 0.093 0.000 1.072 62 L CA 1.540 56.427 54.840 0.078 0.000 0.755 62 L CB -1.640 40.450 42.059 0.052 0.000 0.888 62 L HN 0.357 nan 8.230 nan 0.000 0.432 63 P HA -0.182 nan 4.420 nan 0.000 0.231 63 P C 0.265 177.638 177.300 0.121 0.000 1.158 63 P CA 1.077 64.229 63.100 0.087 0.000 0.763 63 P CB -0.097 31.651 31.700 0.081 0.000 0.805 64 Y N 0.000 120.309 120.300 0.015 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 64 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758