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 3pyt_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 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 K N 3.008 123.412 120.400 0.007 0.000 6.527 3 K HA -0.121 4.199 4.320 -0.000 0.000 0.707 3 K C 0.365 176.973 176.600 0.013 0.000 2.023 3 K CA 0.758 57.050 56.287 0.009 0.000 1.629 3 K CB -0.516 31.989 32.500 0.008 0.000 1.835 3 K HN 0.653 nan 8.250 nan 0.000 0.314 4 M N 1.814 121.425 119.600 0.017 0.000 2.248 4 M HA 0.194 4.674 4.480 -0.000 0.000 0.337 4 M C 0.150 176.466 176.300 0.028 0.000 1.121 4 M CA 0.299 55.611 55.300 0.021 0.000 1.155 4 M CB 0.280 32.895 32.600 0.026 0.000 1.514 4 M HN 0.176 nan 8.290 nan 0.000 0.452 5 K N 1.852 122.267 120.400 0.024 0.000 2.205 5 K HA 0.283 4.603 4.320 -0.000 0.000 0.279 5 K C 0.320 176.951 176.600 0.052 0.000 1.027 5 K CA -0.479 55.826 56.287 0.031 0.000 0.932 5 K CB 1.017 33.521 32.500 0.007 0.000 1.032 5 K HN 0.805 nan 8.250 nan 0.000 0.466 6 T N -0.764 113.843 114.554 0.089 0.000 2.900 6 T HA -0.045 4.305 4.350 -0.000 0.000 0.307 6 T C 0.209 174.963 174.700 0.090 0.000 1.065 6 T CA -0.498 61.674 62.100 0.120 0.000 1.105 6 T CB 0.625 69.617 68.868 0.207 0.000 0.979 6 T HN 0.488 nan 8.240 nan 0.000 0.544 7 H N 2.701 121.763 119.070 -0.014 0.000 2.911 7 H HA 0.264 4.820 4.556 -0.000 0.000 0.273 7 H C 0.917 176.202 175.328 -0.071 0.000 1.157 7 H CA -0.724 55.303 56.048 -0.034 0.000 1.402 7 H CB 0.691 30.433 29.762 -0.034 0.000 1.463 7 H HN 0.617 nan 8.280 nan 0.000 0.475 8 K N 3.245 123.724 120.400 0.132 0.000 2.097 8 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 8 K C 2.086 178.752 176.600 0.111 0.000 1.049 8 K CA 0.993 57.318 56.287 0.063 0.000 0.933 8 K CB -0.459 32.050 32.500 0.015 0.000 0.717 8 K HN 0.749 nan 8.250 nan 0.000 0.442 9 G N 1.397 110.367 108.800 0.284 0.000 2.503 9 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 9 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 9 G C 1.680 176.573 174.900 -0.011 0.000 1.131 9 G CA 1.467 46.676 45.100 0.183 0.000 0.756 9 G HN 0.412 nan 8.290 nan 0.000 0.572 10 A N 0.152 122.898 122.820 -0.123 0.000 1.855 10 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 10 A C 2.268 179.749 177.584 -0.172 0.000 1.195 10 A CA 1.805 53.707 52.037 -0.226 0.000 0.610 10 A CB -0.417 18.385 19.000 -0.330 0.000 0.837 10 A HN 0.196 nan 8.150 nan 0.000 0.444 11 K N 0.471 120.752 120.400 -0.197 0.000 2.077 11 K HA -0.222 4.098 4.320 -0.000 0.000 0.213 11 K C 1.613 178.099 176.600 -0.191 0.000 1.051 11 K CA 2.106 58.210 56.287 -0.305 0.000 0.929 11 K CB -0.319 31.904 32.500 -0.461 0.000 0.715 11 K HN 0.501 nan 8.250 nan 0.000 0.451 12 K N 0.070 120.399 120.400 -0.120 0.000 2.574 12 K HA -0.112 4.208 4.320 -0.000 0.000 0.193 12 K C 1.388 177.947 176.600 -0.069 0.000 1.035 12 K CA 0.886 57.129 56.287 -0.074 0.000 0.982 12 K CB 0.045 32.523 32.500 -0.037 0.000 0.795 12 K HN 0.287 nan 8.250 nan 0.000 0.491 13 R N -1.366 119.079 120.500 -0.091 0.000 2.504 13 R HA 0.195 4.535 4.340 -0.000 0.000 0.396 13 R C -0.875 175.361 176.300 -0.107 0.000 0.896 13 R CA -0.292 55.758 56.100 -0.084 0.000 1.152 13 R CB 0.686 30.945 30.300 -0.069 0.000 1.681 13 R HN -0.150 nan 8.270 nan 0.000 0.537 14 V N 1.573 121.416 119.914 -0.120 0.000 2.789 14 V HA 0.267 4.387 4.120 -0.000 0.000 0.300 14 V C -1.281 174.745 176.094 -0.113 0.000 1.184 14 V CA -0.872 61.349 62.300 -0.131 0.000 0.930 14 V CB 2.461 34.197 31.823 -0.145 0.000 1.041 14 V HN 0.286 nan 8.190 nan 0.000 0.430 15 K N 4.588 124.930 120.400 -0.097 0.000 2.123 15 K HA 0.736 5.056 4.320 -0.000 0.000 0.259 15 K C -1.001 175.564 176.600 -0.058 0.000 0.960 15 K CA -0.629 55.620 56.287 -0.064 0.000 0.872 15 K CB 2.095 34.568 32.500 -0.045 0.000 1.079 15 K HN 0.718 nan 8.250 nan 0.000 0.440 16 I N 4.086 124.638 120.570 -0.029 0.000 2.355 16 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 16 I C -0.225 175.886 176.117 -0.009 0.000 0.999 16 I CA -0.340 60.948 61.300 -0.021 0.000 1.163 16 I CB 1.322 39.318 38.000 -0.006 0.000 1.316 16 I HN 0.875 nan 8.210 nan 0.000 0.454 17 T N 3.623 118.167 114.554 -0.016 0.000 2.868 17 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 17 T C 1.335 176.034 174.700 -0.003 0.000 1.028 17 T CA -0.034 62.060 62.100 -0.010 0.000 1.059 17 T CB 1.736 70.595 68.868 -0.014 0.000 0.991 17 T HN 0.713 nan 8.240 nan 0.000 0.531 18 A N 1.594 124.414 122.820 -0.000 0.000 2.076 18 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 18 A C 2.620 180.205 177.584 0.001 0.000 1.160 18 A CA 2.132 54.170 52.037 0.002 0.000 0.653 18 A CB -1.318 17.683 19.000 0.002 0.000 0.801 18 A HN 1.135 nan 8.150 nan 0.000 0.455 19 S N -1.955 113.744 115.700 -0.001 0.000 2.371 19 S HA 0.353 4.823 4.470 -0.000 0.000 0.221 19 S C 1.364 175.964 174.600 -0.001 0.000 1.036 19 S CA 1.617 59.817 58.200 -0.001 0.000 0.965 19 S CB -0.031 63.168 63.200 -0.001 0.000 0.845 19 S HN 1.639 nan 8.310 nan 0.000 0.475 20 G N 0.528 109.326 108.800 -0.004 0.000 3.268 20 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 20 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 20 G C -0.283 174.610 174.900 -0.011 0.000 0.942 20 G CA -0.558 44.539 45.100 -0.005 0.000 0.918 20 G HN 0.495 nan 8.290 nan 0.000 0.658 21 K N -0.039 120.353 120.400 -0.015 0.000 2.098 21 K HA 0.710 5.030 4.320 -0.000 0.000 0.244 21 K C -0.497 176.079 176.600 -0.039 0.000 1.014 21 K CA -0.635 55.638 56.287 -0.023 0.000 0.917 21 K CB 2.230 34.718 32.500 -0.021 0.000 1.072 21 K HN -0.033 nan 8.250 nan 0.000 0.477 22 V N 2.120 121.999 119.914 -0.059 0.000 2.443 22 V HA 0.212 4.332 4.120 -0.000 0.000 0.293 22 V C -0.650 175.358 176.094 -0.144 0.000 1.021 22 V CA -0.846 61.400 62.300 -0.089 0.000 0.848 22 V CB 1.693 33.465 31.823 -0.086 0.000 0.998 22 V HN 0.434 nan 8.190 nan 0.000 0.424 23 V N 3.956 123.777 119.914 -0.155 0.000 2.547 23 V HA 0.958 5.078 4.120 -0.000 0.000 0.299 23 V C 0.329 176.252 176.094 -0.285 0.000 1.040 23 V CA -0.253 61.921 62.300 -0.210 0.000 0.913 23 V CB 1.699 33.445 31.823 -0.127 0.000 0.992 23 V HN 1.013 nan 8.190 nan 0.000 0.449 24 A N 4.471 127.013 122.820 -0.464 0.000 2.566 24 A HA 0.884 5.204 4.320 -0.000 0.000 0.292 24 A C -0.862 176.531 177.584 -0.319 0.000 1.112 24 A CA -0.822 50.956 52.037 -0.432 0.000 0.707 24 A CB 1.780 20.437 19.000 -0.572 0.000 1.302 24 A HN 0.612 nan 8.150 nan 0.000 0.409 25 M N 1.632 121.170 119.600 -0.104 0.000 2.235 25 M HA 0.278 4.758 4.480 -0.000 0.000 0.351 25 M C 0.284 176.741 176.300 0.260 0.000 1.178 25 M CA -0.213 55.120 55.300 0.055 0.000 1.143 25 M CB 0.698 33.316 32.600 0.030 0.000 1.530 25 M HN 0.545 nan 8.290 nan 0.000 0.461 26 K N 2.139 122.746 120.400 0.345 0.000 2.401 26 K HA 0.120 4.439 4.320 -0.000 0.000 0.278 26 K C 0.249 176.942 176.600 0.155 0.000 1.018 26 K CA 0.083 56.574 56.287 0.340 0.000 0.981 26 K CB 0.406 32.965 32.500 0.097 0.000 0.933 26 K HN 0.836 nan 8.250 nan 0.000 0.477 27 T N -1.449 113.175 114.554 0.117 0.000 2.701 27 T HA 0.303 4.653 4.350 -0.000 0.000 0.303 27 T C 1.120 175.819 174.700 -0.002 0.000 1.030 27 T CA 0.132 62.258 62.100 0.044 0.000 1.010 27 T CB 0.758 69.646 68.868 0.033 0.000 1.007 27 T HN 0.762 nan 8.240 nan 0.000 0.532 28 G N 0.146 108.936 108.800 -0.016 0.000 2.141 28 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 28 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 28 G C 0.156 175.051 174.900 -0.008 0.000 0.984 28 G CA 0.346 45.435 45.100 -0.017 0.000 0.660 28 G HN 0.946 nan 8.290 nan 0.000 0.525 29 K N -0.370 120.022 120.400 -0.013 0.000 3.084 29 K HA 0.470 4.790 4.320 -0.000 0.000 0.210 29 K C 1.114 177.712 176.600 -0.004 0.000 1.137 29 K CA -0.681 55.606 56.287 0.001 0.000 1.010 29 K CB 0.198 32.702 32.500 0.006 0.000 0.806 29 K HN 0.062 nan 8.250 nan 0.000 0.460 30 R N 0.064 120.543 120.500 -0.035 0.000 2.527 30 R HA 0.069 4.409 4.340 -0.000 0.000 0.402 30 R C -0.224 176.088 176.300 0.021 0.000 0.933 30 R CA 0.476 56.554 56.100 -0.037 0.000 1.171 30 R CB -0.088 30.164 30.300 -0.079 0.000 1.612 30 R HN 0.611 nan 8.270 nan 0.000 0.546 31 H N -3.333 115.769 119.070 0.053 0.000 1.800 31 H HA -0.106 4.450 4.556 -0.000 0.000 0.116 31 H C 0.927 176.302 175.328 0.079 0.000 0.949 31 H CA 0.483 56.569 56.048 0.063 0.000 0.416 31 H CB -1.342 28.445 29.762 0.042 0.000 0.318 31 H HN 0.006 nan 8.280 nan 0.000 0.211 32 L N 0.394 121.884 121.223 0.445 0.000 2.197 32 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 32 L C 0.966 178.014 176.870 0.296 0.000 1.095 32 L CA 1.668 56.677 54.840 0.282 0.000 0.764 32 L CB -0.888 41.274 42.059 0.173 0.000 0.897 32 L HN 0.320 nan 8.230 nan 0.000 0.436 33 N N -0.063 118.787 118.700 0.250 0.000 2.283 33 N HA -0.056 4.684 4.740 -0.000 0.000 0.236 33 N C 0.237 175.969 175.510 0.370 0.000 1.252 33 N CA 1.247 54.433 53.050 0.228 0.000 0.856 33 N CB 0.296 38.874 38.487 0.152 0.000 1.099 33 N HN 0.686 nan 8.380 nan 0.000 0.444 34 W N 0.547 121.865 121.300 0.030 0.000 4.427 34 W HA -0.008 4.652 4.660 -0.000 0.000 0.313 34 W C -1.472 175.054 176.519 0.013 0.000 3.470 34 W CA -0.379 56.978 57.345 0.020 0.000 1.174 34 W CB -0.261 29.208 29.460 0.015 0.000 2.083 34 W HN 0.384 nan 8.180 nan 0.000 0.366 35 Q N 3.666 122.517 119.800 -1.582 0.000 2.361 35 Q HA 0.496 4.836 4.340 -0.000 0.000 0.250 35 Q C -0.956 174.403 176.000 -1.068 0.000 1.023 35 Q CA 0.761 55.602 55.803 -1.603 0.000 0.915 35 Q CB 0.652 28.028 28.738 -2.269 0.000 1.238 35 Q HN 0.196 nan 8.270 nan 0.000 0.451 36 K N 1.680 121.793 120.400 -0.479 0.000 2.525 36 K HA 0.347 4.667 4.320 -0.000 0.000 0.254 36 K C -0.804 175.690 176.600 -0.178 0.000 0.934 36 K CA -0.738 55.406 56.287 -0.239 0.000 0.802 36 K CB 1.772 34.208 32.500 -0.106 0.000 1.295 36 K HN 0.770 nan 8.250 nan 0.000 0.433 37 S N 0.503 116.125 115.700 -0.131 0.000 2.542 37 S HA -0.074 4.396 4.470 -0.000 0.000 0.287 37 S C 1.375 175.926 174.600 -0.082 0.000 1.315 37 S CA 0.315 58.454 58.200 -0.101 0.000 1.037 37 S CB 0.646 63.804 63.200 -0.071 0.000 0.822 37 S HN 0.844 nan 8.310 nan 0.000 0.513 38 G N 1.797 110.555 108.800 -0.071 0.000 2.491 38 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 38 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 38 G C 1.229 176.105 174.900 -0.041 0.000 1.180 38 G CA 1.175 46.244 45.100 -0.052 0.000 0.774 38 G HN 0.899 nan 8.290 nan 0.000 0.562 39 K N 0.206 120.582 120.400 -0.040 0.000 2.015 39 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 39 K C 2.344 178.924 176.600 -0.033 0.000 1.052 39 K CA 1.840 58.107 56.287 -0.032 0.000 0.937 39 K CB -0.257 32.224 32.500 -0.032 0.000 0.719 39 K HN 0.250 nan 8.250 nan 0.000 0.446 40 E N 0.767 120.943 120.200 -0.039 0.000 2.037 40 E HA -0.259 4.091 4.350 -0.000 0.000 0.214 40 E C 2.082 178.664 176.600 -0.029 0.000 1.041 40 E CA 2.110 58.488 56.400 -0.036 0.000 0.872 40 E CB -0.511 29.163 29.700 -0.043 0.000 0.785 40 E HN 0.681 nan 8.360 nan 0.000 0.476 41 I N -0.445 120.107 120.570 -0.030 0.000 3.001 41 I HA -0.098 4.072 4.170 -0.000 0.000 0.268 41 I C 2.463 178.572 176.117 -0.014 0.000 1.267 41 I CA 0.918 62.207 61.300 -0.018 0.000 1.472 41 I CB -0.038 37.953 38.000 -0.015 0.000 1.089 41 I HN -0.026 nan 8.210 nan 0.000 0.468 42 R N 0.642 121.131 120.500 -0.018 0.000 2.090 42 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 42 R C 2.159 178.454 176.300 -0.008 0.000 1.110 42 R CA 1.316 57.409 56.100 -0.012 0.000 0.973 42 R CB -0.153 30.138 30.300 -0.015 0.000 0.869 42 R HN 0.518 nan 8.270 nan 0.000 0.440 43 Q N 0.090 119.882 119.800 -0.014 0.000 2.172 43 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 43 Q C 1.609 177.603 176.000 -0.011 0.000 0.964 43 Q CA 0.824 56.618 55.803 -0.015 0.000 0.855 43 Q CB 0.179 28.901 28.738 -0.027 0.000 0.918 43 Q HN 0.191 nan 8.270 nan 0.000 0.444 44 K N 0.087 120.480 120.400 -0.011 0.000 2.362 44 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 44 K C 1.926 178.538 176.600 0.021 0.000 1.046 44 K CA 0.800 57.086 56.287 -0.002 0.000 0.952 44 K CB -0.449 32.048 32.500 -0.004 0.000 0.753 44 K HN 0.264 nan 8.250 nan 0.000 0.466 45 G N 2.401 111.211 108.800 0.017 0.000 2.470 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 45 G C 0.841 175.762 174.900 0.036 0.000 1.121 45 G CA 0.362 45.475 45.100 0.022 0.000 0.766 45 G HN 0.394 nan 8.290 nan 0.000 0.553 46 R N -0.531 120.000 120.500 0.050 0.000 2.797 46 R HA 0.671 5.011 4.340 -0.000 0.000 0.251 46 R C -0.582 175.786 176.300 0.113 0.000 1.107 46 R CA -0.977 55.161 56.100 0.063 0.000 1.084 46 R CB 1.076 31.408 30.300 0.053 0.000 1.205 46 R HN -0.081 nan 8.270 nan 0.000 0.515 47 K N 0.459 120.914 120.400 0.092 0.000 2.154 47 K HA 0.272 4.592 4.320 -0.000 0.000 0.264 47 K C -0.459 176.259 176.600 0.197 0.000 1.008 47 K CA -0.440 55.901 56.287 0.091 0.000 0.937 47 K CB 0.584 33.080 32.500 -0.006 0.000 1.002 47 K HN 0.480 nan 8.250 nan 0.000 0.469 48 F N -2.014 117.929 119.950 -0.012 0.000 2.790 48 F HA 0.765 5.292 4.527 -0.000 0.000 0.386 48 F C -0.645 175.148 175.800 -0.012 0.000 1.206 48 F CA -1.419 56.574 58.000 -0.011 0.000 1.109 48 F CB 0.591 39.585 39.000 -0.011 0.000 1.469 48 F HN 0.055 nan 8.300 nan 0.000 0.513 49 V N 1.496 121.480 119.914 0.117 0.000 2.735 49 V HA 0.315 4.435 4.120 -0.000 0.000 0.310 49 V C 0.298 176.430 176.094 0.063 0.000 1.061 49 V CA -0.675 61.626 62.300 0.003 0.000 0.913 49 V CB 1.720 33.563 31.823 0.034 0.000 1.005 49 V HN 0.843 nan 8.190 nan 0.000 0.428 50 L N 2.557 123.769 121.223 -0.018 0.000 2.038 50 L HA 0.439 4.779 4.340 -0.000 0.000 0.205 50 L C 1.370 178.268 176.870 0.047 0.000 1.151 50 L CA 1.493 56.343 54.840 0.017 0.000 0.799 50 L CB -0.227 41.799 42.059 -0.055 0.000 0.926 50 L HN 0.920 nan 8.230 nan 0.000 0.457 51 A N -1.887 120.944 122.820 0.019 0.000 3.554 51 A HA -0.054 4.266 4.320 -0.000 0.000 0.066 51 A C 1.054 178.644 177.584 0.010 0.000 1.301 51 A CA -0.033 52.017 52.037 0.020 0.000 1.209 51 A CB -0.729 18.291 19.000 0.032 0.000 0.873 51 A HN 0.105 nan 8.150 nan 0.000 0.414 52 K N 0.503 120.909 120.400 0.010 0.000 2.190 52 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 52 K C -1.168 175.432 176.600 0.000 0.000 1.045 52 K CA 1.297 57.587 56.287 0.005 0.000 0.976 52 K CB -1.299 31.205 32.500 0.007 0.000 0.849 52 K HN 0.499 nan 8.250 nan 0.000 0.468 53 P HA -0.150 nan 4.420 nan 0.000 0.220 53 P C 1.305 178.593 177.300 -0.019 0.000 1.148 53 P CA 1.108 64.203 63.100 -0.008 0.000 0.803 53 P CB 0.201 31.899 31.700 -0.004 0.000 0.782 54 E N 0.586 120.775 120.200 -0.017 0.000 2.086 54 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 54 E C 2.027 178.612 176.600 -0.026 0.000 1.012 54 E CA 1.718 58.101 56.400 -0.029 0.000 0.812 54 E CB -0.573 29.113 29.700 -0.024 0.000 0.743 54 E HN 0.154 nan 8.360 nan 0.000 0.453 55 A N 0.887 123.698 122.820 -0.015 0.000 1.858 55 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 55 A C 2.023 179.600 177.584 -0.013 0.000 1.190 55 A CA 1.712 53.742 52.037 -0.011 0.000 0.617 55 A CB -0.680 18.317 19.000 -0.005 0.000 0.827 55 A HN 0.377 nan 8.150 nan 0.000 0.443 56 E N -0.921 119.271 120.200 -0.013 0.000 2.086 56 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 56 E C 2.308 178.891 176.600 -0.029 0.000 1.027 56 E CA 1.798 58.189 56.400 -0.016 0.000 0.830 56 E CB -0.182 29.509 29.700 -0.016 0.000 0.751 56 E HN 0.459 nan 8.360 nan 0.000 0.456 57 R N 0.810 121.284 120.500 -0.044 0.000 2.094 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 57 R C 2.244 178.512 176.300 -0.054 0.000 1.137 57 R CA 1.535 57.594 56.100 -0.068 0.000 0.943 57 R CB -0.504 29.749 30.300 -0.077 0.000 0.850 57 R HN 0.222 nan 8.270 nan 0.000 0.433 58 I N 0.615 121.164 120.570 -0.034 0.000 2.361 58 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 58 I C 1.899 178.015 176.117 -0.002 0.000 1.133 58 I CA 1.014 62.304 61.300 -0.017 0.000 1.413 58 I CB -0.372 37.623 38.000 -0.009 0.000 1.073 58 I HN 0.113 nan 8.210 nan 0.000 0.424 59 K N 1.044 121.443 120.400 -0.002 0.000 2.103 59 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 59 K C 1.964 178.580 176.600 0.026 0.000 1.048 59 K CA 1.339 57.634 56.287 0.012 0.000 0.930 59 K CB -0.571 31.935 32.500 0.011 0.000 0.716 59 K HN 0.381 nan 8.250 nan 0.000 0.444 60 L N 0.581 121.817 121.223 0.022 0.000 1.938 60 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 60 L C 1.143 178.048 176.870 0.057 0.000 1.085 60 L CA 0.427 55.300 54.840 0.055 0.000 0.760 60 L CB -1.106 40.984 42.059 0.052 0.000 0.888 60 L HN 0.013 nan 8.230 nan 0.000 0.433 61 L N 2.076 123.312 121.223 0.021 0.000 2.852 61 L HA -0.172 4.168 4.340 -0.000 0.000 0.281 61 L C 0.850 177.787 176.870 0.111 0.000 1.110 61 L CA 0.230 55.096 54.840 0.045 0.000 1.030 61 L CB -0.237 41.813 42.059 -0.016 0.000 1.405 61 L HN 0.385 nan 8.230 nan 0.000 0.464 62 L N 4.389 125.711 121.223 0.165 0.000 3.414 62 L HA 0.196 4.536 4.340 -0.000 0.000 0.172 62 L C -0.699 176.227 176.870 0.094 0.000 1.268 62 L CA -0.056 54.849 54.840 0.110 0.000 0.871 62 L CB -0.441 41.667 42.059 0.083 0.000 1.470 62 L HN 0.395 nan 8.230 nan 0.000 0.600 63 P HA -0.110 nan 4.420 nan 0.000 0.234 63 P C -0.355 176.932 177.300 -0.021 0.000 1.162 63 P CA 1.031 64.141 63.100 0.016 0.000 0.759 63 P CB -0.129 31.564 31.700 -0.011 0.000 0.813 64 Y N 0.000 120.302 120.300 0.004 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 64 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758