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 3pyr_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 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 2.431 122.837 120.400 0.010 0.000 6.357 3 K HA -0.107 4.213 4.320 -0.000 0.000 0.664 3 K C 0.045 176.653 176.600 0.014 0.000 1.803 3 K CA 0.444 56.739 56.287 0.013 0.000 1.595 3 K CB -0.421 32.086 32.500 0.012 0.000 1.816 3 K HN 0.463 nan 8.250 nan 0.000 0.323 4 M N 3.114 122.725 119.600 0.018 0.000 2.250 4 M HA 0.001 4.481 4.480 -0.000 0.000 0.337 4 M C 0.640 176.953 176.300 0.022 0.000 1.161 4 M CA 0.960 56.273 55.300 0.021 0.000 1.088 4 M CB -0.010 32.606 32.600 0.027 0.000 1.639 4 M HN 0.200 nan 8.290 nan 0.000 0.447 5 K N 1.827 122.237 120.400 0.016 0.000 2.172 5 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 5 K C 0.161 176.773 176.600 0.020 0.000 1.013 5 K CA -0.486 55.807 56.287 0.011 0.000 0.913 5 K CB 0.871 33.365 32.500 -0.011 0.000 1.055 5 K HN 0.693 nan 8.250 nan 0.000 0.461 6 T N -0.440 114.130 114.554 0.027 0.000 2.916 6 T HA -0.059 4.291 4.350 -0.000 0.000 0.303 6 T C 0.325 175.037 174.700 0.020 0.000 1.025 6 T CA -0.496 61.624 62.100 0.032 0.000 1.142 6 T CB 0.437 69.314 68.868 0.015 0.000 0.947 6 T HN 0.455 nan 8.240 nan 0.000 0.544 7 H N 3.592 122.635 119.070 -0.044 0.000 3.160 7 H HA 0.135 4.691 4.556 -0.000 0.000 0.257 7 H C 0.959 176.240 175.328 -0.079 0.000 1.140 7 H CA -0.361 55.658 56.048 -0.048 0.000 1.492 7 H CB 0.525 30.265 29.762 -0.037 0.000 1.529 7 H HN 0.614 nan 8.280 nan 0.000 0.490 8 K N 3.364 123.740 120.400 -0.041 0.000 2.057 8 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 8 K C 2.110 178.746 176.600 0.060 0.000 1.049 8 K CA 1.063 57.330 56.287 -0.034 0.000 0.931 8 K CB -0.508 31.947 32.500 -0.076 0.000 0.714 8 K HN 0.737 nan 8.250 nan 0.000 0.440 9 G N 0.963 109.864 108.800 0.168 0.000 2.485 9 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 9 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 9 G C 1.546 176.532 174.900 0.143 0.000 1.115 9 G CA 1.197 46.420 45.100 0.206 0.000 0.751 9 G HN 0.408 nan 8.290 nan 0.000 0.567 10 A N -0.254 122.659 122.820 0.154 0.000 2.115 10 A HA 0.279 4.599 4.320 -0.000 0.000 0.211 10 A C 2.145 179.690 177.584 -0.066 0.000 1.169 10 A CA 1.401 53.395 52.037 -0.073 0.000 0.787 10 A CB -0.137 18.702 19.000 -0.268 0.000 0.858 10 A HN 0.224 nan 8.150 nan 0.000 0.474 11 K N 1.181 121.539 120.400 -0.071 0.000 2.097 11 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 11 K C 1.075 177.602 176.600 -0.122 0.000 1.050 11 K CA 1.313 57.498 56.287 -0.170 0.000 0.938 11 K CB -0.251 32.034 32.500 -0.358 0.000 0.718 11 K HN 0.427 nan 8.250 nan 0.000 0.442 12 K N 0.697 121.051 120.400 -0.076 0.000 2.616 12 K HA -0.088 4.232 4.320 -0.000 0.000 0.192 12 K C 1.247 177.823 176.600 -0.039 0.000 1.031 12 K CA 0.752 57.008 56.287 -0.050 0.000 1.004 12 K CB 0.046 32.529 32.500 -0.028 0.000 0.810 12 K HN 0.305 nan 8.250 nan 0.000 0.497 13 R N -1.926 118.545 120.500 -0.048 0.000 2.471 13 R HA 0.144 4.484 4.340 -0.000 0.000 0.326 13 R C -0.803 175.457 176.300 -0.066 0.000 0.875 13 R CA -0.254 55.817 56.100 -0.049 0.000 1.102 13 R CB 0.681 30.959 30.300 -0.038 0.000 1.749 13 R HN -0.123 nan 8.270 nan 0.000 0.487 14 V N 2.002 121.877 119.914 -0.066 0.000 2.577 14 V HA 0.291 4.410 4.120 -0.000 0.000 0.294 14 V C -1.196 174.872 176.094 -0.043 0.000 1.052 14 V CA -0.742 61.516 62.300 -0.069 0.000 0.891 14 V CB 2.035 33.817 31.823 -0.069 0.000 1.017 14 V HN 0.225 nan 8.190 nan 0.000 0.436 15 K N 5.006 125.385 120.400 -0.036 0.000 2.183 15 K HA 0.611 4.931 4.320 -0.000 0.000 0.274 15 K C -0.439 176.160 176.600 -0.000 0.000 1.009 15 K CA -0.527 55.760 56.287 0.000 0.000 0.888 15 K CB 1.634 34.137 32.500 0.005 0.000 1.078 15 K HN 0.737 nan 8.250 nan 0.000 0.459 16 I N 4.626 125.212 120.570 0.026 0.000 2.395 16 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 16 I C 0.311 176.438 176.117 0.018 0.000 1.023 16 I CA -0.248 61.064 61.300 0.021 0.000 1.350 16 I CB 1.096 39.118 38.000 0.037 0.000 1.409 16 I HN 0.892 nan 8.210 nan 0.000 0.507 17 T N 3.863 118.422 114.554 0.009 0.000 2.766 17 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 17 T C 1.226 175.931 174.700 0.008 0.000 1.024 17 T CA 0.004 62.108 62.100 0.007 0.000 1.018 17 T CB 1.359 70.230 68.868 0.005 0.000 1.002 17 T HN 0.748 nan 8.240 nan 0.000 0.532 18 A N 0.974 123.798 122.820 0.005 0.000 2.019 18 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 18 A C 2.607 180.193 177.584 0.004 0.000 1.164 18 A CA 1.854 53.892 52.037 0.003 0.000 0.644 18 A CB -1.336 17.665 19.000 0.001 0.000 0.805 18 A HN 1.082 nan 8.150 nan 0.000 0.449 19 S N -1.707 113.997 115.700 0.006 0.000 2.317 19 S HA 0.359 4.829 4.470 -0.000 0.000 0.212 19 S C 1.462 176.067 174.600 0.008 0.000 1.030 19 S CA 1.423 59.627 58.200 0.007 0.000 0.970 19 S CB -0.439 62.766 63.200 0.008 0.000 0.928 19 S HN 1.352 nan 8.310 nan 0.000 0.451 20 G N 0.197 109.003 108.800 0.010 0.000 4.589 20 G HA2 0.154 4.114 3.960 -0.000 0.000 0.218 20 G HA3 0.154 4.114 3.960 -0.000 0.000 0.218 20 G C -0.285 174.623 174.900 0.014 0.000 0.678 20 G CA -0.639 44.468 45.100 0.012 0.000 0.859 20 G HN 0.419 nan 8.290 nan 0.000 0.650 21 K N 0.361 120.769 120.400 0.013 0.000 2.098 21 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 21 K C -0.662 175.945 176.600 0.011 0.000 0.999 21 K CA -0.516 55.780 56.287 0.016 0.000 0.924 21 K CB 2.484 34.995 32.500 0.018 0.000 1.028 21 K HN -0.067 nan 8.250 nan 0.000 0.466 22 V N 2.506 122.427 119.914 0.011 0.000 2.487 22 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 22 V C -0.546 175.534 176.094 -0.024 0.000 1.028 22 V CA -0.787 61.511 62.300 -0.004 0.000 0.860 22 V CB 1.794 33.617 31.823 -0.000 0.000 0.991 22 V HN 0.443 nan 8.190 nan 0.000 0.427 23 V N 3.691 123.569 119.914 -0.060 0.000 2.769 23 V HA 1.015 5.135 4.120 -0.000 0.000 0.312 23 V C 0.187 176.154 176.094 -0.212 0.000 1.058 23 V CA -0.251 61.971 62.300 -0.129 0.000 0.952 23 V CB 1.800 33.564 31.823 -0.097 0.000 1.019 23 V HN 1.084 nan 8.190 nan 0.000 0.445 24 A N 3.259 125.826 122.820 -0.422 0.000 2.586 24 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 24 A C -1.052 176.149 177.584 -0.640 0.000 1.086 24 A CA -0.764 51.013 52.037 -0.433 0.000 0.665 24 A CB 1.577 20.375 19.000 -0.336 0.000 1.279 24 A HN 0.581 nan 8.150 nan 0.000 0.423 25 M N 1.385 120.771 119.600 -0.357 0.000 2.241 25 M HA 0.259 4.739 4.480 -0.000 0.000 0.335 25 M C 0.391 176.620 176.300 -0.119 0.000 1.122 25 M CA -0.065 55.101 55.300 -0.222 0.000 1.164 25 M CB 0.380 32.929 32.600 -0.085 0.000 1.459 25 M HN 0.566 nan 8.290 nan 0.000 0.461 26 K N 1.952 122.417 120.400 0.107 0.000 2.401 26 K HA 0.110 4.430 4.320 -0.000 0.000 0.278 26 K C 0.218 176.951 176.600 0.221 0.000 1.018 26 K CA 0.073 56.594 56.287 0.389 0.000 0.981 26 K CB 0.366 33.037 32.500 0.286 0.000 0.933 26 K HN 0.841 nan 8.250 nan 0.000 0.477 27 T N -1.645 113.050 114.554 0.235 0.000 2.828 27 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 27 T C 0.720 175.478 174.700 0.096 0.000 1.019 27 T CA -0.015 62.165 62.100 0.134 0.000 1.031 27 T CB 0.933 69.870 68.868 0.114 0.000 1.001 27 T HN 0.730 nan 8.240 nan 0.000 0.531 28 G N 0.981 109.829 108.800 0.080 0.000 2.374 28 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.289 28 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.289 28 G C 0.058 175.007 174.900 0.081 0.000 1.004 28 G CA 0.522 45.670 45.100 0.079 0.000 1.292 28 G HN 1.051 nan 8.290 nan 0.000 0.502 29 K N -0.837 119.612 120.400 0.082 0.000 2.608 29 K HA 0.196 4.516 4.320 -0.000 0.000 0.209 29 K C 1.916 178.557 176.600 0.068 0.000 1.369 29 K CA -0.416 55.912 56.287 0.069 0.000 1.029 29 K CB 0.147 32.682 32.500 0.058 0.000 1.139 29 K HN 0.165 nan 8.250 nan 0.000 0.623 30 R N -0.237 120.316 120.500 0.088 0.000 2.167 30 R HA 0.146 4.486 4.340 -0.000 0.000 0.201 30 R C 1.618 177.990 176.300 0.120 0.000 1.024 30 R CA 1.034 57.188 56.100 0.090 0.000 1.053 30 R CB 0.073 30.425 30.300 0.087 0.000 0.987 30 R HN 0.326 nan 8.270 nan 0.000 0.493 31 H N 0.467 119.565 119.070 0.046 0.000 2.338 31 H HA 0.076 4.632 4.556 -0.000 0.000 0.291 31 H C 1.912 177.280 175.328 0.067 0.000 0.989 31 H CA 0.911 56.988 56.048 0.049 0.000 1.281 31 H CB 0.137 29.921 29.762 0.037 0.000 1.484 31 H HN 0.054 nan 8.280 nan 0.000 0.576 32 L N 0.695 122.067 121.223 0.247 0.000 2.137 32 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 32 L C 1.107 178.069 176.870 0.152 0.000 1.085 32 L CA 1.223 56.180 54.840 0.195 0.000 0.760 32 L CB -1.054 41.114 42.059 0.180 0.000 0.893 32 L HN 0.178 nan 8.230 nan 0.000 0.434 33 N N -0.005 118.768 118.700 0.121 0.000 2.292 33 N HA -0.179 4.561 4.740 -0.000 0.000 0.242 33 N C 0.456 176.094 175.510 0.212 0.000 1.243 33 N CA 1.131 54.257 53.050 0.126 0.000 0.851 33 N CB 0.243 38.762 38.487 0.053 0.000 1.093 33 N HN 0.767 nan 8.380 nan 0.000 0.450 34 W N 2.185 123.465 121.300 -0.032 0.000 2.999 34 W HA 0.128 4.788 4.660 -0.000 0.000 0.148 34 W C -1.067 175.440 176.519 -0.021 0.000 0.732 34 W CA -0.132 57.192 57.345 -0.035 0.000 1.240 34 W CB 0.401 29.840 29.460 -0.036 0.000 0.547 34 W HN 0.578 nan 8.180 nan 0.000 0.839 35 Q N 2.195 121.226 119.800 -1.282 0.000 3.116 35 Q HA 0.235 4.575 4.340 -0.000 0.000 0.199 35 Q C -1.748 173.710 176.000 -0.904 0.000 0.786 35 Q CA 0.067 55.124 55.803 -1.243 0.000 1.182 35 Q CB 0.757 28.442 28.738 -1.755 0.000 1.614 35 Q HN 0.127 nan 8.270 nan 0.000 0.566 36 K N 0.786 120.952 120.400 -0.391 0.000 2.328 36 K HA 0.549 4.869 4.320 -0.000 0.000 0.246 36 K C -0.287 176.235 176.600 -0.130 0.000 0.955 36 K CA -0.737 55.451 56.287 -0.166 0.000 0.817 36 K CB 1.792 34.265 32.500 -0.046 0.000 1.208 36 K HN 0.601 nan 8.250 nan 0.000 0.432 37 S N 0.019 115.674 115.700 -0.075 0.000 2.561 37 S HA -0.068 4.402 4.470 -0.000 0.000 0.294 37 S C 1.359 175.926 174.600 -0.054 0.000 1.294 37 S CA -0.028 58.136 58.200 -0.060 0.000 1.055 37 S CB 0.610 63.792 63.200 -0.030 0.000 0.819 37 S HN 0.861 nan 8.310 nan 0.000 0.503 38 G N 2.095 110.862 108.800 -0.054 0.000 2.485 38 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 38 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 38 G C 1.220 176.104 174.900 -0.026 0.000 1.115 38 G CA 1.018 46.092 45.100 -0.042 0.000 0.751 38 G HN 0.847 nan 8.290 nan 0.000 0.567 39 K N 0.313 120.700 120.400 -0.021 0.000 2.002 39 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 39 K C 2.318 178.915 176.600 -0.005 0.000 1.048 39 K CA 1.429 57.710 56.287 -0.010 0.000 0.930 39 K CB -0.159 32.336 32.500 -0.008 0.000 0.714 39 K HN 0.211 nan 8.250 nan 0.000 0.438 40 E N 1.357 121.553 120.200 -0.006 0.000 2.013 40 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 40 E C 2.178 178.783 176.600 0.007 0.000 1.018 40 E CA 1.884 58.286 56.400 0.003 0.000 0.834 40 E CB -0.643 29.060 29.700 0.005 0.000 0.770 40 E HN 0.638 nan 8.360 nan 0.000 0.459 41 I N -0.650 119.918 120.570 -0.003 0.000 2.399 41 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 41 I C 2.630 178.751 176.117 0.007 0.000 1.146 41 I CA 1.675 62.975 61.300 0.002 0.000 1.412 41 I CB -0.322 37.669 38.000 -0.015 0.000 1.076 41 I HN -0.032 nan 8.210 nan 0.000 0.432 42 R N 0.626 121.128 120.500 0.004 0.000 2.080 42 R HA -0.070 4.270 4.340 -0.000 0.000 0.222 42 R C 2.366 178.677 176.300 0.019 0.000 1.107 42 R CA 0.823 56.928 56.100 0.008 0.000 0.980 42 R CB -0.088 30.213 30.300 0.002 0.000 0.879 42 R HN 0.411 nan 8.270 nan 0.000 0.439 43 Q N 0.558 120.370 119.800 0.020 0.000 2.226 43 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 43 Q C 1.405 177.435 176.000 0.050 0.000 0.975 43 Q CA 1.082 56.903 55.803 0.030 0.000 0.866 43 Q CB 0.092 28.843 28.738 0.021 0.000 0.915 43 Q HN 0.209 nan 8.270 nan 0.000 0.440 44 K N -0.369 120.060 120.400 0.048 0.000 2.426 44 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 44 K C 1.872 178.510 176.600 0.063 0.000 1.028 44 K CA 0.624 56.952 56.287 0.067 0.000 1.047 44 K CB -0.030 32.504 32.500 0.057 0.000 0.821 44 K HN 0.245 nan 8.250 nan 0.000 0.513 45 G N 2.427 111.254 108.800 0.045 0.000 2.403 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 45 G C 0.883 175.802 174.900 0.033 0.000 1.154 45 G CA 0.171 45.290 45.100 0.032 0.000 0.784 45 G HN 0.355 nan 8.290 nan 0.000 0.538 46 R N 0.143 120.672 120.500 0.047 0.000 2.580 46 R HA 0.572 4.912 4.340 -0.000 0.000 0.267 46 R C -0.470 175.858 176.300 0.047 0.000 1.125 46 R CA -0.474 55.652 56.100 0.043 0.000 1.188 46 R CB 0.708 31.040 30.300 0.053 0.000 1.155 46 R HN -0.005 nan 8.270 nan 0.000 0.586 47 K N 0.034 120.436 120.400 0.003 0.000 2.139 47 K HA 0.426 4.746 4.320 -0.000 0.000 0.243 47 K C -0.686 175.911 176.600 -0.006 0.000 0.983 47 K CA -0.684 55.537 56.287 -0.110 0.000 0.890 47 K CB 1.063 33.471 32.500 -0.153 0.000 1.090 47 K HN 0.509 nan 8.250 nan 0.000 0.445 48 F N -2.326 117.626 119.950 0.003 0.000 2.691 48 F HA 0.678 5.205 4.527 -0.000 0.000 0.334 48 F C -0.745 175.056 175.800 0.002 0.000 1.107 48 F CA -1.398 56.604 58.000 0.002 0.000 0.991 48 F CB 0.296 39.297 39.000 0.002 0.000 1.400 48 F HN 0.062 nan 8.300 nan 0.000 0.503 49 V N 1.694 121.798 119.914 0.318 0.000 2.850 49 V HA 0.510 4.630 4.120 -0.000 0.000 0.315 49 V C 0.191 176.449 176.094 0.274 0.000 1.064 49 V CA -0.729 61.688 62.300 0.194 0.000 0.979 49 V CB 1.590 33.478 31.823 0.109 0.000 1.039 49 V HN 0.756 nan 8.190 nan 0.000 0.452 50 L N 1.227 122.554 121.223 0.173 0.000 2.902 50 L HA 0.800 5.140 4.340 -0.000 0.000 0.229 50 L C 1.024 177.938 176.870 0.073 0.000 1.324 50 L CA 0.183 55.109 54.840 0.144 0.000 1.230 50 L CB 0.592 42.725 42.059 0.122 0.000 2.134 50 L HN 0.785 nan 8.230 nan 0.000 0.567 51 A N -0.676 122.173 122.820 0.048 0.000 1.873 51 A HA 0.277 4.597 4.320 -0.000 0.000 0.188 51 A C 1.523 179.120 177.584 0.021 0.000 2.054 51 A CA 0.051 52.105 52.037 0.028 0.000 1.506 51 A CB -0.235 18.775 19.000 0.016 0.000 1.084 51 A HN 0.473 nan 8.150 nan 0.000 0.620 52 K N 0.318 120.727 120.400 0.015 0.000 2.078 52 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 52 K C -1.265 175.341 176.600 0.011 0.000 1.043 52 K CA 1.344 57.638 56.287 0.011 0.000 0.960 52 K CB -0.819 31.685 32.500 0.007 0.000 0.761 52 K HN 0.381 nan 8.250 nan 0.000 0.448 53 P HA -0.156 nan 4.420 nan 0.000 0.226 53 P C 0.699 178.003 177.300 0.008 0.000 1.146 53 P CA 1.024 64.128 63.100 0.007 0.000 0.773 53 P CB 0.227 31.932 31.700 0.009 0.000 0.772 54 E N 0.320 120.530 120.200 0.017 0.000 2.097 54 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 54 E C 2.063 178.669 176.600 0.009 0.000 1.000 54 E CA 1.399 57.809 56.400 0.018 0.000 0.804 54 E CB -0.356 29.360 29.700 0.026 0.000 0.740 54 E HN 0.172 nan 8.360 nan 0.000 0.454 55 A N 0.811 123.636 122.820 0.009 0.000 1.930 55 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 55 A C 1.877 179.463 177.584 0.004 0.000 1.175 55 A CA 1.325 53.367 52.037 0.008 0.000 0.627 55 A CB -0.368 18.637 19.000 0.008 0.000 0.815 55 A HN 0.249 nan 8.150 nan 0.000 0.443 56 E N -0.456 119.743 120.200 -0.000 0.000 2.038 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 56 E C 2.278 178.869 176.600 -0.016 0.000 1.000 56 E CA 1.329 57.725 56.400 -0.006 0.000 0.803 56 E CB -0.170 29.524 29.700 -0.010 0.000 0.750 56 E HN 0.517 nan 8.360 nan 0.000 0.448 57 R N 0.226 120.712 120.500 -0.023 0.000 2.189 57 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 57 R C 2.294 178.582 176.300 -0.020 0.000 1.092 57 R CA 0.373 56.449 56.100 -0.041 0.000 0.989 57 R CB -0.002 30.268 30.300 -0.049 0.000 0.876 57 R HN 0.187 nan 8.270 nan 0.000 0.457 58 I N 1.322 121.890 120.570 -0.004 0.000 2.208 58 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 58 I C 1.464 177.591 176.117 0.016 0.000 1.097 58 I CA 1.503 62.809 61.300 0.010 0.000 1.363 58 I CB -0.592 37.416 38.000 0.013 0.000 1.051 58 I HN 0.103 nan 8.210 nan 0.000 0.413 59 K N 0.767 121.174 120.400 0.012 0.000 2.611 59 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 59 K C 1.531 178.147 176.600 0.026 0.000 1.026 59 K CA 0.432 56.730 56.287 0.018 0.000 1.063 59 K CB 0.200 32.709 32.500 0.014 0.000 0.839 59 K HN 0.422 nan 8.250 nan 0.000 0.505 60 L N -0.993 120.245 121.223 0.026 0.000 2.541 60 L HA 0.113 4.453 4.340 -0.000 0.000 0.187 60 L C 1.373 178.277 176.870 0.056 0.000 1.098 60 L CA -0.000 54.868 54.840 0.048 0.000 0.846 60 L CB -0.413 41.671 42.059 0.042 0.000 1.151 60 L HN -0.007 nan 8.230 nan 0.000 0.492 61 L N 1.645 122.895 121.223 0.045 0.000 2.933 61 L HA 0.003 4.343 4.340 -0.000 0.000 0.258 61 L C 1.772 178.714 176.870 0.120 0.000 1.253 61 L CA -0.050 54.835 54.840 0.075 0.000 1.096 61 L CB -0.729 41.364 42.059 0.057 0.000 1.432 61 L HN 0.325 nan 8.230 nan 0.000 0.418 62 L N 0.516 121.791 121.223 0.086 0.000 2.005 62 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 62 L C 0.248 177.166 176.870 0.080 0.000 1.072 62 L CA 1.391 56.273 54.840 0.071 0.000 0.744 62 L CB -1.489 40.600 42.059 0.049 0.000 0.895 62 L HN 0.363 nan 8.230 nan 0.000 0.433 63 P HA -0.151 nan 4.420 nan 0.000 0.220 63 P C 0.372 177.735 177.300 0.104 0.000 1.148 63 P CA 0.988 64.138 63.100 0.082 0.000 0.803 63 P CB -0.009 31.741 31.700 0.085 0.000 0.782 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 58.105 58.100 0.007 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